-
1
-
-
0004117577
-
-
American Chemical Society, Washington D.C.
-
E. L. Eliel, N. L. Allinger, S. J. Angyal, and G. A. Morrison, Conformational Analysis (American Chemical Society, Washington D.C., 1965).
-
(1965)
Conformational Analysis
-
-
Eliel, E.L.1
Allinger, N.L.2
Angyal, S.J.3
Morrison, G.A.4
-
2
-
-
0041401966
-
-
edited by D. R. Yarkony World Scientific, Singapore
-
K. Raghavachari and L. A. Curtiss, in Modern Electronic Structure Theory, Part II, edited by D. R. Yarkony (World Scientific, Singapore, 1995); L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991).
-
(1995)
Modern Electronic Structure Theory, Part II
-
-
Raghavachari, K.1
Curtiss, L.A.2
-
3
-
-
0041401966
-
-
K. Raghavachari and L. A. Curtiss, in Modern Electronic Structure Theory, Part II, edited by D. R. Yarkony (World Scientific, Singapore, 1995); L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991).
-
(1991)
J. Chem. Phys.
, vol.94
, pp. 7221
-
-
Curtiss, L.A.1
Raghavachari, K.2
Trucks, G.W.3
Pople, J.A.4
-
4
-
-
0038132271
-
-
G. A. Petersson and M. Braunstein, J. Chem. Phys. 83, 5129 (1985); G. A. Petersson, A. Bennett, T. G. Tensfeldt, M. A. Al-Laham, W. A. Shirley, and J. Mantzaris, ibid. 89, 2193 (1988); J. W. Ochterski, G. A. Petersson, and J. A. Montgomery, Jr., J. Am. Chem. Soc. 117, 11299 (1995).
-
(1985)
J. Chem. Phys.
, vol.83
, pp. 5129
-
-
Petersson, G.A.1
Braunstein, M.2
-
5
-
-
36549091806
-
-
G. A. Petersson and M. Braunstein, J. Chem. Phys. 83, 5129 (1985); G. A. Petersson, A. Bennett, T. G. Tensfeldt, M. A. Al-Laham, W. A. Shirley, and J. Mantzaris, ibid. 89, 2193 (1988); J. W. Ochterski, G. A. Petersson, and J. A. Montgomery, Jr., J. Am. Chem. Soc. 117, 11299 (1995).
-
(1988)
J. Chem. Phys.
, vol.89
, pp. 2193
-
-
Petersson, G.A.1
Bennett, A.2
Tensfeldt, T.G.3
Al-Laham, M.A.4
Shirley, W.A.5
Mantzaris, J.6
-
6
-
-
1142296589
-
-
G. A. Petersson and M. Braunstein, J. Chem. Phys. 83, 5129 (1985); G. A. Petersson, A. Bennett, T. G. Tensfeldt, M. A. Al-Laham, W. A. Shirley, and J. Mantzaris, ibid. 89, 2193 (1988); J. W. Ochterski, G. A. Petersson, and J. A. Montgomery, Jr., J. Am. Chem. Soc. 117, 11299 (1995).
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 11299
-
-
Ochterski, J.W.1
Petersson, G.A.2
Montgomery Jr., J.A.3
-
8
-
-
36449007957
-
-
J. M. L. Martin, J. Chem. Phys. 97, 5012 (1992); 100, 8186 (1994).
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 8186
-
-
-
9
-
-
0003003563
-
-
P. E. M. Siegbahn, M. R. A. Blomberg, and M. Svensson, Chem. Phys. Lett. 223, 35 (1994); P. E. M. Siegbahn, M. Svensson, and P. J. E. Boussard, J. Chem. Phys. 102, 5377 (1995).
-
(1994)
Chem. Phys. Lett.
, vol.223
, pp. 35
-
-
Siegbahn, P.E.M.1
Blomberg, M.R.A.2
Svensson, M.3
-
10
-
-
36449009318
-
-
P. E. M. Siegbahn, M. R. A. Blomberg, and M. Svensson, Chem. Phys. Lett. 223, 35 (1994); P. E. M. Siegbahn, M. Svensson, and P. J. E. Boussard, J. Chem. Phys. 102, 5377 (1995).
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 5377
-
-
Siegbahn, P.E.M.1
Svensson, M.2
Boussard, P.J.E.3
-
14
-
-
0000570439
-
-
W. Kutzelnigg and J. D. Morgan III, J. Chem. Phys. 96, 4484 (1992); 97, 8821E (1992).
-
(1992)
J. Chem. Phys.
, vol.97
-
-
-
16
-
-
4143095330
-
-
R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 6796
-
-
Kendall, R.A.1
Dunning Jr., T.H.2
Harrison, R.J.3
-
17
-
-
3843146349
-
-
D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993); 100, 2975 (1994); 103, 4572 (1995); A. K. Wilson, T. v. Mourik, and T. H. Dunning, Jr., J. Mol. Struct. THEOCHEM 388, 339 (1997).
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 1358
-
-
Woon, D.E.1
Dunning Jr., T.H.2
-
18
-
-
26444474547
-
-
D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993); 100, 2975 (1994); 103, 4572 (1995); A. K. Wilson, T. v. Mourik, and T. H. Dunning, Jr., J. Mol. Struct. THEOCHEM 388, 339 (1997).
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 2975
-
-
-
19
-
-
36449006587
-
-
D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993); 100, 2975 (1994); 103, 4572 (1995); A. K. Wilson, T. v. Mourik, and T. H. Dunning, Jr., J. Mol. Struct. THEOCHEM 388, 339 (1997).
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 4572
-
-
-
20
-
-
0041536947
-
-
D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993); 100, 2975 (1994); 103, 4572 (1995); A. K. Wilson, T. v. Mourik, and T. H. Dunning, Jr., J. Mol. Struct. THEOCHEM 388, 339 (1997).
-
(1997)
J. Mol. Struct. THEOCHEM
, vol.388
, pp. 339
-
-
Wilson, A.K.1
Mourik, T.V.2
Dunning Jr., T.H.3
-
21
-
-
0000613986
-
-
See also A. D. Pradhan, H. Partridge, C. W. Bauschlicher, Jr., J. Chem. Phys. 101, 3857 (1994).
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 3857
-
-
Pradhan, A.D.1
Partridge, H.2
Bauschlicher Jr., C.W.3
-
23
-
-
36449009589
-
-
D. Feller, J. Chem. Phys. 96, 6104 (1992); 98, 7059 (1993).
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 7059
-
-
-
24
-
-
0000724478
-
-
T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys. 106, 9639 (1997).
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 9639
-
-
Helgaker, T.1
Klopper, W.2
Koch, H.3
Noga, J.4
-
26
-
-
84990713844
-
-
J. A. Pople, M. J. Frisch, B. T. Luke, and J. S. Binkley, Int. J. Quantum Chem., Symp. 17, 307 (1983).
-
(1983)
Int. J. Quantum Chem., Symp.
, vol.17
, pp. 307
-
-
Pople, J.A.1
Frisch, M.J.2
Luke, B.T.3
Binkley, J.S.4
-
27
-
-
4243517994
-
-
F. Brändas and O. Goscinski, Phys. Rev. A 1, 552 (1970); O. Goscinski, Int. J. Quantum Chem. 1, 769 (1967); S. Wilson, ibid. 18, 905 (1980).
-
(1970)
Phys. Rev. A
, vol.1
, pp. 552
-
-
Brändas, F.1
Goscinski, O.2
-
28
-
-
4243517994
-
-
F. Brändas and O. Goscinski, Phys. Rev. A 1, 552 (1970); O. Goscinski, Int. J. Quantum Chem. 1, 769 (1967); S. Wilson, ibid. 18, 905 (1980).
-
(1967)
Int. J. Quantum Chem.
, vol.1
, pp. 769
-
-
Goscinski, O.1
-
29
-
-
84987100614
-
-
F. Brändas and O. Goscinski, Phys. Rev. A 1, 552 (1970); O. Goscinski, Int. J. Quantum Chem. 1, 769 (1967); S. Wilson, ibid. 18, 905 (1980).
-
(1980)
Int. J. Quantum Chem.
, vol.18
, pp. 905
-
-
Wilson, S.1
-
30
-
-
0001005257
-
-
W. D. Laidig, G. Fitzgerald, and R. J. Bartlett, Chem. Phys. Lett. 113, 151 (1985); R. J. Bartlett and I. Shavitt, ibid. 50, 190 (1977).
-
(1985)
Chem. Phys. Lett.
, vol.113
, pp. 151
-
-
Laidig, W.D.1
Fitzgerald, G.2
Bartlett, R.J.3
-
31
-
-
33645885520
-
-
W. D. Laidig, G. Fitzgerald, and R. J. Bartlett, Chem. Phys. Lett. 113, 151 (1985); R. J. Bartlett and I. Shavitt, ibid. 50, 190 (1977).
-
(1977)
Chem. Phys. Lett.
, vol.50
, pp. 190
-
-
Bartlett, R.J.1
Shavitt, I.2
-
32
-
-
0011959226
-
-
N. C. Handy, P. J. Knowles, and K. Somasundram, Theor. Chim. Acta 68, 87 (1985); C. Schmidt, M. Warken, and N. C. Handy, Chem. Phys. Lett. 211, 272 (1993).
-
(1985)
Theor. Chim. Acta
, vol.68
, pp. 87
-
-
Handy, N.C.1
Knowles, P.J.2
Somasundram, K.3
-
33
-
-
33751047342
-
-
N. C. Handy, P. J. Knowles, and K. Somasundram, Theor. Chim. Acta 68, 87 (1985); C. Schmidt, M. Warken, and N. C. Handy, Chem. Phys. Lett. 211, 272 (1993).
-
(1993)
Chem. Phys. Lett.
, vol.211
, pp. 272
-
-
Schmidt, C.1
Warken, M.2
Handy, N.C.3
-
34
-
-
0030123577
-
-
D. Cremer and Z. He, J. Phys. Chem. 100, 6173 (1996); Z. He and D. Cremer, Int. J. Quantum Chem. 59, 71 (1996).
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 6173
-
-
Cremer, D.1
He, Z.2
-
36
-
-
0001001310
-
-
P. Claverie, S. Diner, and J. P. Malrieu, Int. J. Quantum Chem. 1, 751 (1967); B. Huron, J. P. Malrieu, and P. Rancurel, J. Chem. Phys. 58, 5745 (1973); S. Evangelisti, J. P. Daudey, and J. P. Malrieu, Chem. Phys. 75, 91 (1983).
-
(1967)
Int. J. Quantum Chem.
, vol.1
, pp. 751
-
-
Claverie, P.1
Diner, S.2
Malrieu, J.P.3
-
37
-
-
36849099927
-
-
P. Claverie, S. Diner, and J. P. Malrieu, Int. J. Quantum Chem. 1, 751 (1967); B. Huron, J. P. Malrieu, and P. Rancurel, J. Chem. Phys. 58, 5745 (1973); S. Evangelisti, J. P. Daudey, and J. P. Malrieu, Chem. Phys. 75, 91 (1983).
-
(1973)
J. Chem. Phys.
, vol.58
, pp. 5745
-
-
Huron, B.1
Malrieu, J.P.2
Rancurel, P.3
-
38
-
-
0011398544
-
-
P. Claverie, S. Diner, and J. P. Malrieu, Int. J. Quantum Chem. 1, 751 (1967); B. Huron, J. P. Malrieu, and P. Rancurel, J. Chem. Phys. 58, 5745 (1973); S. Evangelisti, J. P. Daudey, and J. P. Malrieu, Chem. Phys. 75, 91 (1983).
-
(1983)
Chem. Phys.
, vol.75
, pp. 91
-
-
Evangelisti, S.1
Daudey, J.P.2
Malrieu, J.P.3
-
48
-
-
85136543768
-
-
A. L. Wulfov, Chem. Phys. Lett. 255, 300 (1996); 263, 79 (1996).
-
(1996)
Chem. Phys. Lett.
, vol.263
, pp. 79
-
-
-
49
-
-
0002809651
-
-
W. Klopper and W. Kutzelnigg, Chem. Phys. Lett. 134, 17 (1987); J. Noga and W. Kutzelnigg, J. Chem. Phys. 101, 7738 (1994); W. Klopper and J. Noga, ibid. 103, 6127 (1995); R. J. Gdanitz, Chem. Phys. Lett. 210, 253 (1993).
-
(1987)
Chem. Phys. Lett.
, vol.134
, pp. 17
-
-
Klopper, W.1
Kutzelnigg, W.2
-
50
-
-
36449003616
-
-
W. Klopper and W. Kutzelnigg, Chem. Phys. Lett. 134, 17 (1987); J. Noga and W. Kutzelnigg, J. Chem. Phys. 101, 7738 (1994); W. Klopper and J. Noga, ibid. 103, 6127 (1995); R. J. Gdanitz, Chem. Phys. Lett. 210, 253 (1993).
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 7738
-
-
Noga, J.1
Kutzelnigg, W.2
-
51
-
-
0000143609
-
-
W. Klopper and W. Kutzelnigg, Chem. Phys. Lett. 134, 17 (1987); J. Noga and W. Kutzelnigg, J. Chem. Phys. 101, 7738 (1994); W. Klopper and J. Noga, ibid. 103, 6127 (1995); R. J. Gdanitz, Chem. Phys. Lett. 210, 253 (1993).
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 6127
-
-
Klopper, W.1
Noga, J.2
-
52
-
-
0001254867
-
-
W. Klopper and W. Kutzelnigg, Chem. Phys. Lett. 134, 17 (1987); J. Noga and W. Kutzelnigg, J. Chem. Phys. 101, 7738 (1994); W. Klopper and J. Noga, ibid. 103, 6127 (1995); R. J. Gdanitz, Chem. Phys. Lett. 210, 253 (1993).
-
(1993)
Chem. Phys. Lett.
, vol.210
, pp. 253
-
-
Gdanitz, R.J.1
-
56
-
-
36448999435
-
-
R. Bukowski, B. Jeziorski, S. Rybak, and K. Szalewicz, ibid. 102, 888 (1995);
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 888
-
-
Bukowski, R.1
Jeziorski, B.2
Rybak, S.3
Szalewicz, K.4
-
59
-
-
0003886158
-
-
edited by J. Laane, M. Dakkouri, B. van der Veken, and H. Oberhammer Kluwer, Dordrecht
-
W. D. Allen, A. L. L. East, and A. G. Császár, in Structures and Conformations of Non-Rigid Molecules, edited by J. Laane, M. Dakkouri, B. van der Veken, and H. Oberhammer (Kluwer, Dordrecht, 1993).
-
(1993)
Structures and Conformations of Non-Rigid Molecules
-
-
Allen, W.D.1
East, A.L.L.2
Császár, A.G.3
-
62
-
-
0001737663
-
-
N. L. Allinger, J. T. Fermann, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 106, 5143 (1997).
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 5143
-
-
Allinger, N.L.1
Fermann, J.T.2
Allen, W.D.3
Schaefer, H.F.4
-
65
-
-
0000709198
-
-
A. G. Császár and W. D. Allen, J. Chem. Phys. 104, 2746 (1996); A. G. Császár, J. Phys. Chem. 98, 8823 (1994).
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 8823
-
-
Császár, A.G.1
-
66
-
-
36448999875
-
-
C. W. Bauschlicher, Jr. and H. Partridge, J. Chem. Phys. 100, 4329 (1994); C. W. Bauschlicher, Jr. and S. R. Langhoff, ibid. 88, 2540 (1988).
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 4329
-
-
Bauschlicher Jr., C.W.1
Partridge, H.2
-
67
-
-
0000682943
-
-
C. W. Bauschlicher, Jr. and H. Partridge, J. Chem. Phys. 100, 4329 (1994); C. W. Bauschlicher, Jr. and S. R. Langhoff, ibid. 88, 2540 (1988).
-
(1988)
J. Chem. Phys.
, vol.88
, pp. 2540
-
-
Bauschlicher Jr., C.W.1
Langhoff, S.R.2
-
70
-
-
4243664063
-
-
A. Fröman, Phys. Rev. 112, 870 (1958); J. P. Desclaux, Comput. Phys. Commun. 9, 31 (1975); P. Pyykkö, Adv. Quantum Chem. 11, 353 (1978); Chem. Rev. 88, 563 (1988); I. P. Grant and H. M. Quiney, Adv. At. Mol. Phys. 23, 37 (1988); R. D. Cowan and D. C. Griffin, J. Opt. Soc. Am. 66, 1010 (1976).
-
(1958)
Phys. Rev.
, vol.112
, pp. 870
-
-
Fröman, A.1
-
71
-
-
0002010637
-
-
A. Fröman, Phys. Rev. 112, 870 (1958); J. P. Desclaux, Comput. Phys. Commun. 9, 31 (1975); P. Pyykkö, Adv. Quantum Chem. 11, 353 (1978); Chem. Rev. 88, 563 (1988); I. P. Grant and H. M. Quiney, Adv. At. Mol. Phys. 23, 37 (1988); R. D. Cowan and D. C. Griffin, J. Opt. Soc. Am. 66, 1010 (1976).
-
(1975)
Comput. Phys. Commun.
, vol.9
, pp. 31
-
-
Desclaux, J.P.1
-
72
-
-
77956744340
-
-
A. Fröman, Phys. Rev. 112, 870 (1958); J. P. Desclaux, Comput. Phys. Commun. 9, 31 (1975); P. Pyykkö, Adv. Quantum Chem. 11, 353 (1978); Chem. Rev. 88, 563 (1988); I. P. Grant and H. M. Quiney, Adv. At. Mol. Phys. 23, 37 (1988); R. D. Cowan and D. C. Griffin, J. Opt. Soc. Am. 66, 1010 (1976).
-
(1978)
Adv. Quantum Chem.
, vol.11
, pp. 353
-
-
Pyykkö, P.1
-
73
-
-
0038218089
-
-
A. Fröman, Phys. Rev. 112, 870 (1958); J. P. Desclaux, Comput. Phys. Commun. 9, 31 (1975); P. Pyykkö, Adv. Quantum Chem. 11, 353 (1978); Chem. Rev. 88, 563 (1988); I. P. Grant and H. M. Quiney, Adv. At. Mol. Phys. 23, 37 (1988); R. D. Cowan and D. C. Griffin, J. Opt. Soc. Am. 66, 1010 (1976).
-
(1988)
Chem. Rev.
, vol.88
, pp. 563
-
-
-
74
-
-
0010682870
-
-
A. Fröman, Phys. Rev. 112, 870 (1958); J. P. Desclaux, Comput. Phys. Commun. 9, 31 (1975); P. Pyykkö, Adv. Quantum Chem. 11, 353 (1978); Chem. Rev. 88, 563 (1988); I. P. Grant and H. M. Quiney, Adv. At. Mol. Phys. 23, 37 (1988); R. D. Cowan and D. C. Griffin, J. Opt. Soc. Am. 66, 1010 (1976).
-
(1988)
Adv. At. Mol. Phys.
, vol.23
, pp. 37
-
-
Grant, I.P.1
Quiney, H.M.2
-
75
-
-
0017009718
-
-
A. Fröman, Phys. Rev. 112, 870 (1958); J. P. Desclaux, Comput. Phys. Commun. 9, 31 (1975); P. Pyykkö, Adv. Quantum Chem. 11, 353 (1978); Chem. Rev. 88, 563 (1988); I. P. Grant and H. M. Quiney, Adv. At. Mol. Phys. 23, 37 (1988); R. D. Cowan and D. C. Griffin, J. Opt. Soc. Am. 66, 1010 (1976).
-
(1976)
J. Opt. Soc. Am.
, vol.66
, pp. 1010
-
-
Cowan, R.D.1
Griffin, D.C.2
-
77
-
-
36448999353
-
-
K. G. Dyall, P. R. Taylor, K. Faegri, Jr., and H. Partridge, J. Chem. Phys. 95, 2583 (1991).
-
(1991)
J. Chem. Phys.
, vol.95
, pp. 2583
-
-
Dyall, K.G.1
Taylor, P.R.2
Faegri Jr., K.3
Partridge, H.4
-
80
-
-
0000957817
-
-
H. Sellers and P. Pulay, Chem. Phys. Lett. 103, 463 (1984); W. Cencek and W. Kutzelnigg, Chem. Phys. Lett. 266, 383 (1997).
-
(1984)
Chem. Phys. Lett.
, vol.103
, pp. 463
-
-
Sellers, H.1
Pulay, P.2
-
83
-
-
84873055189
-
-
Wiley-Interscience, New York
-
W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory (Wiley-Interscience, New York, 1986); A. Szabo and N. S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, 1st ed., revised (McGraw-Hill, New York, 1989).
-
(1986)
Ab Initio Molecular Orbital Theory
-
-
Hehre, W.J.1
Radom, L.2
V R Schleyer, P.3
Pople, J.A.4
-
84
-
-
0003468774
-
-
McGraw-Hill, New York
-
W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory (Wiley-Interscience, New York, 1986); A. Szabo and N. S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, 1st ed., revised (McGraw-Hill, New York, 1989).
-
(1989)
Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, 1st Ed., Revised
-
-
Szabo, A.1
Ostlund, N.S.2
-
85
-
-
84986444438
-
-
J. A. Pople, J. S. Binkley, and R. Seeger, Int. J. Quantum Chem., Symp. 10, 1 (1976); R. Krishnan and J. A. Pople, Int. J. Quantum Chem. 14, 91 (1978); R. Krishnan, M. J. Frisch, and J. A. Pople, J. Chem. Phys. 72, 4244 (1980).
-
(1976)
Int. J. Quantum Chem., Symp.
, vol.10
, pp. 1
-
-
Pople, J.A.1
Binkley, J.S.2
Seeger, R.3
-
86
-
-
84987093700
-
-
J. A. Pople, J. S. Binkley, and R. Seeger, Int. J. Quantum Chem., Symp. 10, 1 (1976); R. Krishnan and J. A. Pople, Int. J. Quantum Chem. 14, 91 (1978); R. Krishnan, M. J. Frisch, and J. A. Pople, J. Chem. Phys. 72, 4244 (1980).
-
(1978)
Int. J. Quantum Chem.
, vol.14
, pp. 91
-
-
Krishnan, R.1
Pople, J.A.2
-
87
-
-
0000649832
-
-
J. A. Pople, J. S. Binkley, and R. Seeger, Int. J. Quantum Chem., Symp. 10, 1 (1976); R. Krishnan and J. A. Pople, Int. J. Quantum Chem. 14, 91 (1978); R. Krishnan, M. J. Frisch, and J. A. Pople, J. Chem. Phys. 72, 4244 (1980).
-
(1980)
J. Chem. Phys.
, vol.72
, pp. 4244
-
-
Krishnan, R.1
Frisch, M.J.2
Pople, J.A.3
-
88
-
-
0344980861
-
-
K. Raghavachari, J. A. Pople, E. S. Replogle, and M. Head-Gordon, J. Phys. Chem. 94, 5579 (1990).
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 5579
-
-
Raghavachari, K.1
Pople, J.A.2
Replogle, E.S.3
Head-Gordon, M.4
-
89
-
-
0001626413
-
-
R. J. Bartlett, Annu. Rev. Phys. Chem. 32, 359 (1981); R. J. Bartlett, C. E. Dykstra, and J. Paldus, in Advanced Theories and Computational Approaches to the Electronic Structure of Molecules, edited by C. E. Dykstra (Reidel, Dordrecht, 1983), p. 127.
-
(1981)
Annu. Rev. Phys. Chem.
, vol.32
, pp. 359
-
-
Bartlett, R.J.1
-
90
-
-
0004224683
-
-
edited by C. E. Dykstra Reidel, Dordrecht
-
R. J. Bartlett, Annu. Rev. Phys. Chem. 32, 359 (1981); R. J. Bartlett, C. E. Dykstra, and J. Paldus, in Advanced Theories and Computational Approaches to the Electronic Structure of Molecules, edited by C. E. Dykstra (Reidel, Dordrecht, 1983), p. 127.
-
(1983)
Advanced Theories and Computational Approaches to the Electronic Structure of Molecules
, pp. 127
-
-
Bartlett, R.J.1
Dykstra, C.E.2
Paldus, J.3
-
91
-
-
36549101422
-
-
G. E. Scuseria, A. C. Scheiner, T. J. Lee, J. E. Rice, and H. F. Schaefer, J. Chem. Phys. 86, 2881 (1987); A. C. Scheiner, G. E. Scuseria, J. E. Rice, T. J. Lee, and H. F. Schaefer, ibid. 87, 5361 (1987).
-
(1987)
J. Chem. Phys.
, vol.86
, pp. 2881
-
-
Scuseria, G.E.1
Scheiner, A.C.2
Lee, T.J.3
Rice, J.E.4
Schaefer, H.F.5
-
92
-
-
0001260773
-
-
G. E. Scuseria, A. C. Scheiner, T. J. Lee, J. E. Rice, and H. F. Schaefer, J. Chem. Phys. 86, 2881 (1987); A. C. Scheiner, G. E. Scuseria, J. E. Rice, T. J. Lee, and H. F. Schaefer, ibid. 87, 5361 (1987).
-
(1987)
J. Chem. Phys.
, vol.87
, pp. 5361
-
-
Scheiner, A.C.1
Scuseria, G.E.2
Rice, J.E.3
Lee, T.J.4
Schaefer, H.F.5
-
93
-
-
36549092221
-
-
J. Noga and R. J. Bartlett, J. Chem. Phys. 86, 7041 (1987); 89, 3401E (1988); G. E. Scuseria and H. F. Schaefer, Chem. Phys. Lett. 152, 382 (1988).
-
(1987)
J. Chem. Phys.
, vol.86
, pp. 7041
-
-
Noga, J.1
Bartlett, R.J.2
-
94
-
-
36549092221
-
-
J. Noga and R. J. Bartlett, J. Chem. Phys. 86, 7041 (1987); 89, 3401E (1988); G. E. Scuseria and H. F. Schaefer, Chem. Phys. Lett. 152, 382 (1988).
-
(1988)
J. Chem. Phys.
, vol.89
-
-
-
95
-
-
0004436739
-
-
J. Noga and R. J. Bartlett, J. Chem. Phys. 86, 7041 (1987); 89, 3401E (1988); G. E. Scuseria and H. F. Schaefer, Chem. Phys. Lett. 152, 382 (1988).
-
(1988)
Chem. Phys. Lett.
, vol.152
, pp. 382
-
-
Scuseria, G.E.1
Schaefer, H.F.2
-
96
-
-
0006244148
-
-
K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989); G. E. Scuseria and T. J. Lee, J. Chem. Phys. 93, 5851 (1990).
-
(1989)
Chem. Phys. Lett.
, vol.157
, pp. 479
-
-
Raghavachari, K.1
Trucks, G.W.2
Pople, J.A.3
Head-Gordon, M.4
-
97
-
-
0001547948
-
-
K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989); G. E. Scuseria and T. J. Lee, J. Chem. Phys. 93, 5851 (1990).
-
(1990)
J. Chem. Phys.
, vol.93
, pp. 5851
-
-
Scuseria, G.E.1
Lee, T.J.2
-
98
-
-
0001126914
-
-
N. C. Handy, J. A. Pople, M. Head-Gordon, K. Raghavachari, and G. W. Trucks, Chem. Phys. Lett, 164, 185 (1989).
-
(1989)
Chem. Phys. Lett
, vol.164
, pp. 185
-
-
Handy, N.C.1
Pople, J.A.2
Head-Gordon, M.3
Raghavachari, K.4
Trucks, G.W.5
-
99
-
-
0004073319
-
-
PSITECH Inc., Watkinsville, GA
-
C. L. Janssen, E. T. Seidl, G. E. Scuseria, T. P. Hamilton, Y. Yamaguchi, R. B. Remington, Y. Xie, G. Vacek, C. D. Snerrill, T. D. Crawford, J, T. Fermann, W. D. Allen, B. R. Brooks, G. B. Fitzgerald, D. J. Fox, J. F. Gaw, N. C. Handy, W. D. Laidig, T. J. Lee, R. M. Pitzer, J. E. Rice, P. Saxe, A. C. Scheiner, and H. F. Schaefer III, PSI 2.0.8 (PSITECH Inc., Watkinsville, GA, 1994).
-
(1994)
PSI 2.0.8
-
-
Janssen, C.L.1
Seidl, E.T.2
Scuseria, G.E.3
Hamilton, T.P.4
Yamaguchi, Y.5
Remington, R.B.6
Xie, Y.7
Vacek, G.8
Snerrill, C.D.9
Crawford, T.D.10
Fermann, J.T.11
Allen, W.D.12
Brooks, B.R.13
Fitzgerald, G.B.14
Fox, D.J.15
Gaw, J.F.16
Handy, N.C.17
Laidig, W.D.18
Lee, T.J.19
Pitzer, R.M.20
Rice, J.E.21
Saxe, P.22
Scheiner, A.C.23
Schaefer III, H.F.24
more..
-
100
-
-
0010922186
-
-
Gaussian, Inc., Pittsburgh, PA
-
M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara. M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, GAUSSIAN 94, Revision C.3 (Gaussian, Inc., Pittsburgh, PA, 1995).
-
(1995)
GAUSSIAN 94, Revision C.3
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Robb, M.A.6
Cheeseman, J.R.7
Keith, T.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Cioslowski, J.16
Stefanov, B.B.17
Nanayakkara M Challacombe, A.18
Peng, C.Y.19
Ayala, P.Y.20
Chen, W.21
Wong, M.W.22
Andres, J.L.23
Replogle, E.S.24
Gomperts, R.25
Martin, R.L.26
Fox, D.J.27
Binkley, J.S.28
Defrees, D.J.29
Baker, J.30
Stewart, J.P.31
Head-Gordon, M.32
Gonzalez, C.33
Pople, J.A.34
more..
-
101
-
-
85034293927
-
-
J. F. Stanton, J. Gauss, W. J. Lauderdale, J. D. Watts, and R. J. Bartlett, ACES II. The package also contains modified versions of the MOLECULE Gaussian integral program of J. Almlöf and P. R. Taylor, the ABACUS integral derivative program written by T. U. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and P. R. Taylor, and the PROPS property evaluation integral code of P. R. Taylor
-
J. F. Stanton, J. Gauss, W. J. Lauderdale, J. D. Watts, and R. J. Bartlett, ACES II. The package also contains modified versions of the MOLECULE Gaussian integral program of J. Almlöf and P. R. Taylor, the ABACUS integral derivative program written by T. U. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and P. R. Taylor, and the PROPS property evaluation integral code of P. R. Taylor.
-
-
-
-
102
-
-
0000687082
-
-
T. J. Lee and A. P. Rendell, J. Chem. Phys. 94, 6229 (1991); G, E. Scuseria, ibid. 94, 442 (1991); J. D. Watts, J. Gauss, and R. J. Bartlett, Chem. Phys. Lett. 200, 1 (1992).
-
(1991)
J. Chem. Phys.
, vol.94
, pp. 6229
-
-
Lee, T.J.1
Rendell, A.P.2
-
103
-
-
0042691249
-
-
T. J. Lee and A. P. Rendell, J. Chem. Phys. 94, 6229 (1991); G, E. Scuseria, ibid. 94, 442 (1991); J. D. Watts, J. Gauss, and R. J. Bartlett, Chem. Phys. Lett. 200, 1 (1992).
-
(1991)
J. Chem. Phys.
, vol.94
, pp. 442
-
-
Scuseria, G.E.1
-
104
-
-
3442896400
-
-
T. J. Lee and A. P. Rendell, J. Chem. Phys. 94, 6229 (1991); G, E. Scuseria, ibid. 94, 442 (1991); J. D. Watts, J. Gauss, and R. J. Bartlett, Chem. Phys. Lett. 200, 1 (1992).
-
(1992)
Chem. Phys. Lett.
, vol.200
, pp. 1
-
-
Watts, J.D.1
Gauss, J.2
Bartlett, R.J.3
-
111
-
-
0007073217
-
-
B. Maessen, P. Bopp, D. R. McLaughlin, and M. Wolfsberg, Z. Naturforsch. Teil A 39, 1005 (1984).
-
(1984)
Z. Naturforsch. Teil A
, vol.39
, pp. 1005
-
-
Maessen, B.1
Bopp, P.2
McLaughlin, D.R.3
Wolfsberg, M.4
-
113
-
-
11644285279
-
-
and references therein
-
D. Papoušek and V. Špirko, Top. Curr. Chem. 68, 59 (1976), and references therein; V. Spirko, J. Mol. Spectrosc. 101, 30 (1983); V. Špirko and W. P. Kraemer, ibid. 133, 331 (1989).
-
(1976)
Top. Curr. Chem.
, vol.68
, pp. 59
-
-
Papoušek, D.1
Špirko, V.2
-
114
-
-
0002670091
-
-
D. Papoušek and V. Špirko, Top. Curr. Chem. 68, 59 (1976), and references therein; V. Spirko, J. Mol. Spectrosc. 101, 30 (1983); V. Špirko and W. P. Kraemer, ibid. 133, 331 (1989).
-
(1983)
J. Mol. Spectrosc.
, vol.101
, pp. 30
-
-
Spirko, V.1
-
115
-
-
0000147890
-
-
D. Papoušek and V. Špirko, Top. Curr. Chem. 68, 59 (1976), and references therein; V. Spirko, J. Mol. Spectrosc. 101, 30 (1983); V. Špirko and W. P. Kraemer, ibid. 133, 331 (1989).
-
(1989)
J. Mol. Spectrosc.
, vol.133
, pp. 331
-
-
Špirko, V.1
Kraemer, W.P.2
-
121
-
-
0042691252
-
-
T. J. Lee, R. B. Remington, Y. Yamaguchi, and H. F. Schaefer, J. Chem. Phys. 89, 408 (1988).
-
(1988)
J. Chem. Phys.
, vol.89
, pp. 408
-
-
Lee, T.J.1
Remington, R.B.2
Yamaguchi, Y.3
Schaefer, H.F.4
-
122
-
-
84990648087
-
-
G. Campoy, A. Palma, and L. Sandoval, Int. J. Quantum Chem., Quantum Chem. Symp. 23, 355 (1989);
-
(1989)
Int. J. Quantum Chem., Quantum Chem. Symp.
, vol.23
, pp. 355
-
-
Campoy, G.1
Palma, A.2
Sandoval, L.3
-
123
-
-
21344494571
-
-
P. E. S. Wormer, E. H. T. Olthof, R. A. H. Engelm, and J. Reuss, Chem. Phys. 178, 189 (1993);
-
(1993)
Chem. Phys.
, vol.178
, pp. 189
-
-
Wormer, P.E.S.1
Olthof, E.H.T.2
Engelm, R.A.H.3
Reuss, J.4
-
125
-
-
0030295874
-
-
F. Jensen, Chem. Phys. Lett 261, 633 (1996); J. S. Lee, J. Phys. Chem. A 101, 8762 (1997).
-
(1996)
Chem. Phys. Lett
, vol.261
, pp. 633
-
-
Jensen, F.1
-
126
-
-
0031275062
-
-
F. Jensen, Chem. Phys. Lett 261, 633 (1996); J. S. Lee, J. Phys. Chem. A 101, 8762 (1997).
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 8762
-
-
Lee, J.S.1
-
129
-
-
0029652458
-
-
L. Wallace, P. F. Bernath, W. Livingston, K. Hinkle, J. Busler, B. Guo, and K. Zhang, Science 268, 1155 (1995).
-
(1995)
Science
, vol.268
, pp. 1155
-
-
Wallace, L.1
Bernath, P.F.2
Livingston, W.3
Hinkle, K.4
Busler, J.5
Guo, B.6
Zhang, K.7
-
133
-
-
0007164775
-
-
O. L. Polyansky, P. Jensen, and J. Tennyson, J. Chem. Phys. 101, 7651 (1994); 105, 6490 (1996).
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 7651
-
-
Polyansky, O.L.1
Jensen, P.2
Tennyson, J.3
-
134
-
-
11744260248
-
-
O. L. Polyansky, P. Jensen, and J. Tennyson, J. Chem. Phys. 101, 7651 (1994); 105, 6490 (1996).
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 6490
-
-
-
136
-
-
33745508406
-
-
S. Carter and N. C. Handy, Mol. Phys. 47, 1445 (1982); J. Chem. Phys. 87, 4294 (1987).
-
(1987)
J. Chem. Phys.
, vol.87
, pp. 4294
-
-
-
138
-
-
0030820851
-
-
O. L. Polyansky, N. F. Zobov, S. Viti, J. Tennyson, P. F. Bernath, and L. Wallace, Science 277, 346 (1997).
-
(1997)
Science
, vol.277
, pp. 346
-
-
Polyansky, O.L.1
Zobov, N.F.2
Viti, S.3
Tennyson, J.4
Bernath, P.F.5
Wallace, L.6
-
139
-
-
0002626141
-
-
O. L. Polyansky, N. F. Zobov, J. Tennyson, J. A. Lotoski, and P. F. Bernath, J. Mol. Spectrosc. 184, 35 (1997).
-
(1997)
J. Mol. Spectrosc.
, vol.184
, pp. 35
-
-
Polyansky, O.L.1
Zobov, N.F.2
Tennyson, J.3
Lotoski, J.A.4
Bernath, P.F.5
-
142
-
-
0030360513
-
-
D. Moncrieff and S. Wilson, J. Phys. B 29, 6009 (1996); J. S. Lee, J. Chem. Phys. 106, 4022 (1997).
-
(1996)
J. Phys. B
, vol.29
, pp. 6009
-
-
Moncrieff, D.1
Wilson, S.2
-
143
-
-
5244322974
-
-
D. Moncrieff and S. Wilson, J. Phys. B 29, 6009 (1996); J. S. Lee, J. Chem. Phys. 106, 4022 (1997).
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 4022
-
-
Lee, J.S.1
-
144
-
-
36549094761
-
-
R. J. Bartlett, S. J. Cole, G. D. Purvis, W. C. Ermler, H. C. Hsieh, and I. Shavitt, J. Chem. Phys. 87, 6579 (1987).
-
(1987)
J. Chem. Phys.
, vol.87
, pp. 6579
-
-
Bartlett, R.J.1
Cole, S.J.2
Purvis, G.D.3
Ermler, W.C.4
Hsieh, H.C.5
Shavitt, I.6
-
145
-
-
0001319230
-
-
W. H. Green, A. Willetts, D. Jayatilaka, and N. C. Handy, Chem. Phys. Lett. 169, 127 (1990);
-
(1990)
Chem. Phys. Lett.
, vol.169
, pp. 127
-
-
Green, W.H.1
Willetts, A.2
Jayatilaka, D.3
Handy, N.C.4
-
146
-
-
0001224145
-
-
W. Gabriel, E. A. Reinsch, P. Rosmus, S. Carter, and N. C. Handy, J. Chem. Phys. 99, 897 (1993).
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 897
-
-
Gabriel, W.1
Reinsch, E.A.2
Rosmus, P.3
Carter, S.4
Handy, N.C.5
-
148
-
-
36449007038
-
-
H. G. Kjaergaard, B. R. Henry, H. Wei, S. Lefebvre, T. Carrington, O. S. Mortensen, and M. L. Sage, J. Chem. Phys. 100, 6228 (1994).
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 6228
-
-
Kjaergaard, H.G.1
Henry, B.R.2
Wei, H.3
Lefebvre, S.4
Carrington, T.5
Mortensen, O.S.6
Sage, M.L.7
-
150
-
-
0010769410
-
-
U. G. Jorgensen and P. Jensen, J. Mol. Spectrosc. 161, 219 (1993); P. Jensen, J. Mol. Spectrosc. 133, 438 (1989).
-
(1989)
J. Mol. Spectrosc.
, vol.133
, pp. 438
-
-
Jensen, P.1
-
151
-
-
85034297240
-
-
note
-
2O lone pairs transform toward doubly occupied 2s and 2p atomic orbitals in oxygen, thus gaining net s character, consistent with the observed negative sign of the relativistic shift. Rationalizing such data by considering only the rehybridization of the lone pairs certainly overlooks intricacies and risks oversimplification, but it appears to be of interpretive merit.
-
-
-
-
153
-
-
85034284682
-
-
A succinct review of all aspects of the HNCO problem appears in Ref. 62. Very recent work on the photodissociation dynamics and bond-selective chemistry of this molecule has appeared in Ref. 99
-
A succinct review of all aspects of the HNCO problem appears in Ref. 62. Very recent work on the photodissociation dynamics and bond-selective chemistry of this molecule has appeared in Ref. 99.
-
-
-
-
154
-
-
0000502318
-
-
W. Yi and R. Bersohn, Chem. Phys. Lett. 206, 365 (1993); F. F. Crim, Annu. Rev. Phys. Chem. 44, 397 (1993); S. S. Brown, H. L. Berghout, and F. F. Crim, J. Chem. Phys. 102, 8440 (1995); J. Phys. Chem. 100, 7948 (1996); J. Chem. Phys. 106, 5805 (1997).
-
(1993)
Chem. Phys. Lett.
, vol.206
, pp. 365
-
-
Yi, W.1
Bersohn, R.2
-
155
-
-
0000708962
-
-
W. Yi and R. Bersohn, Chem. Phys. Lett. 206, 365 (1993); F. F. Crim, Annu. Rev. Phys. Chem. 44, 397 (1993); S. S. Brown, H. L. Berghout, and F. F. Crim, J. Chem. Phys. 102, 8440 (1995); J. Phys. Chem. 100, 7948 (1996); J. Chem. Phys. 106, 5805 (1997).
-
(1993)
Annu. Rev. Phys. Chem.
, vol.44
, pp. 397
-
-
Crim, F.F.1
-
156
-
-
36449001075
-
-
W. Yi and R. Bersohn, Chem. Phys. Lett. 206, 365 (1993); F. F. Crim, Annu. Rev. Phys. Chem. 44, 397 (1993); S. S. Brown, H. L. Berghout, and F. F. Crim, J. Chem. Phys. 102, 8440 (1995); J. Phys. Chem. 100, 7948 (1996); J. Chem. Phys. 106, 5805 (1997).
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 8440
-
-
Brown, S.S.1
Berghout, H.L.2
Crim, F.F.3
-
157
-
-
0000787489
-
-
W. Yi and R. Bersohn, Chem. Phys. Lett. 206, 365 (1993); F. F. Crim, Annu. Rev. Phys. Chem. 44, 397 (1993); S. S. Brown, H. L. Berghout, and F. F. Crim, J. Chem. Phys. 102, 8440 (1995); J. Phys. Chem. 100, 7948 (1996); J. Chem. Phys. 106, 5805 (1997).
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 7948
-
-
-
158
-
-
0011579088
-
-
W. Yi and R. Bersohn, Chem. Phys. Lett. 206, 365 (1993); F. F. Crim, Annu. Rev. Phys. Chem. 44, 397 (1993); S. S. Brown, H. L. Berghout, and F. F. Crim, J. Chem. Phys. 102, 8440 (1995); J. Phys. Chem. 100, 7948 (1996); J. Chem. Phys. 106, 5805 (1997).
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 5805
-
-
-
162
-
-
84983656304
-
-
M. Niedenhoff, K. M. T. Yamada, G. Winnewisser, and S. C. Ross, J. Mol. Struct. 352, 423 (1995).
-
(1995)
J. Mol. Struct.
, vol.352
, pp. 423
-
-
Niedenhoff, M.1
Yamada, K.M.T.2
Winnewisser, G.3
Ross, S.C.4
-
163
-
-
33947347962
-
-
J. D. Kemp and K. S. Pitzer, J. Am. Chem. Soc. 59, 276 (1937); G. B. Kistiakowsky, J. R. Lacher, and F. Stitt, J. Chem. Phys. 7, 289 (1939).
-
(1937)
J. Am. Chem. Soc.
, vol.59
, pp. 276
-
-
Kemp, J.D.1
Pitzer, K.S.2
-
164
-
-
11644270995
-
-
J. D. Kemp and K. S. Pitzer, J. Am. Chem. Soc. 59, 276 (1937); G. B. Kistiakowsky, J. R. Lacher, and F. Stitt, J. Chem. Phys. 7, 289 (1939).
-
(1939)
J. Chem. Phys.
, vol.7
, pp. 289
-
-
Kistiakowsky, G.B.1
Lacher, J.R.2
Stitt, F.3
-
165
-
-
3943111261
-
-
and references therein
-
K. S. Pitzer, Discuss. Faraday Soc. 10, 66 (1951), and references therein.
-
(1951)
Discuss. Faraday Soc.
, vol.10
, pp. 66
-
-
-
167
-
-
0001510404
-
-
R. F. W. Bader, J. R. Cheeseman, K. E. Laidig, K. B. Wiberg, and C. Breneman, J. Am. Chem. Soc. 112, 6530 (1990).
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 6530
-
-
Bader, R.F.W.1
Cheeseman, J.R.2
Laidig, K.E.3
Wiberg, K.B.4
Breneman, C.5
-
169
-
-
4243419218
-
-
W. G. Fateley and F. A. Miller, Spectrochim. Acta 17, 857 (1961); 19, 611 (1963).
-
(1963)
Spectrochim. Acta
, vol.19
, pp. 611
-
-
-
171
-
-
36549101956
-
-
N. Moazzen-Ahmadi, H. P. Gush, M. Halpren, H. Jagannath, A. Leung, and I. Ozier, J. Chem. Phys. 88, 563 (1988).
-
(1988)
J. Chem. Phys.
, vol.88
, pp. 563
-
-
Moazzen-Ahmadi, N.1
Gush, H.P.2
Halpren, M.3
Jagannath, H.4
Leung, A.5
Ozier, I.6
-
172
-
-
33846021671
-
-
R. Fantoni, K. van Helvoort, W. Knippers, and J. Reuss, Chem. Phys. 110, 1 (1986).
-
(1986)
Chem. Phys.
, vol.110
, pp. 1
-
-
Fantoni, R.1
Van Helvoort, K.2
Knippers, W.3
Reuss, J.4
-
175
-
-
0000787655
-
-
W. E. Blass, G. W. Halsey, J. Susskind, D. C. Reuter, and D. E. Jennings, J. Mol. Spectrosc. 141, 334 (1990).
-
(1990)
J. Mol. Spectrosc.
, vol.141
, pp. 334
-
-
Blass, W.E.1
Halsey, G.W.2
Susskind, J.3
Reuter, D.C.4
Jennings, D.E.5
-
178
-
-
0027196663
-
-
C.-H. Hu, M. Shen, and H. F. Schaefer, III, J. Am. Chem. Soc. 115, 2923 (1993).
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 2923
-
-
Hu, C.-H.1
Shen, M.2
Schaefer III, H.F.3
-
182
-
-
0002708053
-
-
R. W. Davis, A. G. Robiette, M. C. L. Gerry, E. Bjaroov, and G, Winnewisser, J. Mol. Spectrosc. 81, 93 (1980); E. W. Willemot, D. Dangoisse, J. Bellet, ibid. 73, 96 (1978); J. Bellet, A. Deldalle, C. Samson, G. Steenbeckeliers, and E. R. Wertheimer, J. Mol. Struct. 9, 65 (1971).
-
(1980)
J. Mol. Spectrosc.
, vol.81
, pp. 93
-
-
Davis, R.W.1
Robiette, A.G.2
Gerry, M.C.L.3
Bjaroov, E.4
Winnewisser, G.5
-
183
-
-
0002513954
-
-
R. W. Davis, A. G. Robiette, M. C. L. Gerry, E. Bjaroov, and G, Winnewisser, J. Mol. Spectrosc. 81, 93 (1980); E. W. Willemot, D. Dangoisse, J. Bellet, ibid. 73, 96 (1978); J. Bellet, A. Deldalle, C. Samson, G. Steenbeckeliers, and E. R. Wertheimer, J. Mol. Struct. 9, 65 (1971).
-
(1978)
J. Mol. Spectrosc.
, vol.73
, pp. 96
-
-
Willemot, E.W.1
Dangoisse, D.2
Bellet, J.3
-
184
-
-
0011782885
-
-
R. W. Davis, A. G. Robiette, M. C. L. Gerry, E. Bjaroov, and G, Winnewisser, J. Mol. Spectrosc. 81, 93 (1980); E. W. Willemot, D. Dangoisse, J. Bellet, ibid. 73, 96 (1978); J. Bellet, A. Deldalle, C. Samson, G. Steenbeckeliers, and E. R. Wertheimer, J. Mol. Struct. 9, 65 (1971).
-
(1971)
J. Mol. Struct.
, vol.9
, pp. 65
-
-
Bellet, J.1
Deldalle, A.2
Samson, C.3
Steenbeckeliers, G.4
Wertheimer, E.R.5
-
185
-
-
11344287380
-
-
;I. D. Reva, A. M. Plokhotnichenko, E. D. Radchenko, G. G. Sheina, and Yu. P. Blagoi, Spectrochim. Acta A 50, 1107 (1994).
-
(1994)
Spectrochim. Acta A
, vol.50
, pp. 1107
-
-
Reva, I.D.1
Plokhotnichenko, A.M.2
Radchenko, E.D.3
Sheina, G.G.4
Blagoi, Y.P.5
-
196
-
-
0003662851
-
-
C. W. Bock, M. Trachtman, and P. George, J. Mol. Spectrosc. 84, 256 (1980); G. A. Williams, J. N. Macdonald, and J. E. Boggs, J. Mol. Struct. 220, 321 (1990); R. W. Williams and A. H. Lowrey, J. Comput. Chem. 12, 761 (1991); L. Schäfer, C. Van Alsenoy, and N. Scarsdale, J. Mol. Struct.: THEOCHEM 86, 349 (1982); T. K. Ha, R. Meyer, and H. H. Günthard, Chem. Phys. Lett. 59, 17 (1978).
-
(1980)
J. Mol. Spectrosc.
, vol.84
, pp. 256
-
-
Bock, C.W.1
Trachtman, M.2
George, P.3
-
197
-
-
11744378288
-
-
C. W. Bock, M. Trachtman, and P. George, J. Mol. Spectrosc. 84, 256 (1980); G. A. Williams, J. N. Macdonald, and J. E. Boggs, J. Mol. Struct. 220, 321 (1990); R. W. Williams and A. H. Lowrey, J. Comput. Chem. 12, 761 (1991); L. Schäfer, C. Van Alsenoy, and N. Scarsdale, J. Mol. Struct.: THEOCHEM 86, 349 (1982); T. K. Ha, R. Meyer, and H. H. Günthard, Chem. Phys. Lett. 59, 17 (1978).
-
(1990)
J. Mol. Struct.
, vol.220
, pp. 321
-
-
Williams, G.A.1
Macdonald, J.N.2
Boggs, J.E.3
-
198
-
-
84986516371
-
-
C. W. Bock, M. Trachtman, and P. George, J. Mol. Spectrosc. 84, 256 (1980); G. A. Williams, J. N. Macdonald, and J. E. Boggs, J. Mol. Struct. 220, 321 (1990); R. W. Williams and A. H. Lowrey, J. Comput. Chem. 12, 761 (1991); L. Schäfer, C. Van Alsenoy, and N. Scarsdale, J. Mol. Struct.: THEOCHEM 86, 349 (1982); T. K. Ha, R. Meyer, and H. H. Günthard, Chem. Phys. Lett. 59, 17 (1978).
-
(1991)
J. Comput. Chem.
, vol.12
, pp. 761
-
-
Williams, R.W.1
Lowrey, A.H.2
-
199
-
-
0001542208
-
-
C. W. Bock, M. Trachtman, and P. George, J. Mol. Spectrosc. 84, 256 (1980); G. A. Williams, J. N. Macdonald, and J. E. Boggs, J. Mol. Struct. 220, 321 (1990); R. W. Williams and A. H. Lowrey, J. Comput. Chem. 12, 761 (1991); L. Schäfer, C. Van Alsenoy, and N. Scarsdale, J. Mol. Struct.: THEOCHEM 86, 349 (1982); T. K. Ha, R. Meyer, and H. H. Günthard, Chem. Phys. Lett. 59, 17 (1978).
-
(1982)
J. Mol. Struct.: THEOCHEM
, vol.86
, pp. 349
-
-
Schäfer, L.1
Van Alsenoy, C.2
Scarsdale, N.3
-
200
-
-
0003099378
-
-
C. W. Bock, M. Trachtman, and P. George, J. Mol. Spectrosc. 84, 256 (1980); G. A. Williams, J. N. Macdonald, and J. E. Boggs, J. Mol. Struct. 220, 321 (1990); R. W. Williams and A. H. Lowrey, J. Comput. Chem. 12, 761 (1991); L. Schäfer, C. Van Alsenoy, and N. Scarsdale, J. Mol. Struct.: THEOCHEM 86, 349 (1982); T. K. Ha, R. Meyer, and H. H. Günthard, Chem. Phys. Lett. 59, 17 (1978).
-
(1978)
Chem. Phys. Lett.
, vol.59
, pp. 17
-
-
Ha, T.K.1
Meyer, R.2
Günthard, H.H.3
-
202
-
-
0344137950
-
-
P. Ros, J. Chem. Phys. 49, 4902 (1968); M. E. Schwartz, E. F. Hayes, and S. Rothenburg, ibid. 52, 2011 (1970); A. C. Hopkinson, K. Yates, and I. G. Csizmadia, ibid. 52, 1784 (1970); L. Radom, W. A. Lathan, W. J. Hehre, and J. A. Pople, Aust. J. Chem. 25, 1601 (1972); B. V. Cheney and R. E. Christoffersen, J. Chem. Phys. 56, 3503 (1972); M. R. Peterson and I. G. Csizmadia, J. Am. Chem. Soc. 101, 1076 (1979); C. W. Bock, P. George, and M. Trachtman, J. Mol. Struct. 71, 372 (1981); P. George, C. W. Bock, and A. Schmiedekamp, Chem. Phys. Lett. 80, 127 (1981); C. Zirz and R. Ahlrichs, Theor. Chim. Acta 60, 355 (1981); J. H. Van Lenthe, F. B. Van Duijneveldt, and M. M. M. Van Schaik, J. Mol. Struct 88, 333 (1982); A. D. McLean and Y. Ellinger, Chem. Phys. Lett. 98, 450 (1983).
-
(1968)
J. Chem. Phys.
, vol.49
, pp. 4902
-
-
Ros, P.1
-
203
-
-
0000982312
-
-
P. Ros, J. Chem. Phys. 49, 4902 (1968); M. E. Schwartz, E. F. Hayes, and S. Rothenburg, ibid. 52, 2011 (1970); A. C. Hopkinson, K. Yates, and I. G. Csizmadia, ibid. 52, 1784 (1970); L. Radom, W. A. Lathan, W. J. Hehre, and J. A. Pople, Aust. J. Chem. 25, 1601 (1972); B. V. Cheney and R. E. Christoffersen, J. Chem. Phys. 56, 3503 (1972); M. R. Peterson and I. G. Csizmadia, J. Am. Chem. Soc. 101, 1076 (1979); C. W. Bock, P. George, and M. Trachtman, J. Mol. Struct. 71, 372 (1981); P. George, C. W. Bock, and A. Schmiedekamp, Chem. Phys. Lett. 80, 127 (1981); C. Zirz and R. Ahlrichs, Theor. Chim. Acta 60, 355 (1981); J. H. Van Lenthe, F. B. Van Duijneveldt, and M. M. M. Van Schaik, J. Mol. Struct 88, 333 (1982); A. D. McLean and Y. Ellinger, Chem. Phys. Lett. 98, 450 (1983).
-
(1970)
J. Chem. Phys.
, vol.52
, pp. 2011
-
-
Schwartz, M.E.1
Hayes, E.F.2
Rothenburg, S.3
-
204
-
-
36849111463
-
-
P. Ros, J. Chem. Phys. 49, 4902 (1968); M. E. Schwartz, E. F. Hayes, and S. Rothenburg, ibid. 52, 2011 (1970); A. C. Hopkinson, K. Yates, and I. G. Csizmadia, ibid. 52, 1784 (1970); L. Radom, W. A. Lathan, W. J. Hehre, and J. A. Pople, Aust. J. Chem. 25, 1601 (1972); B. V. Cheney and R. E. Christoffersen, J. Chem. Phys. 56, 3503 (1972); M. R. Peterson and I. G. Csizmadia, J. Am. Chem. Soc. 101, 1076 (1979); C. W. Bock, P. George, and M. Trachtman, J. Mol. Struct. 71, 372 (1981); P. George, C. W. Bock, and A. Schmiedekamp, Chem. Phys. Lett. 80, 127 (1981); C. Zirz and R. Ahlrichs, Theor. Chim. Acta 60, 355 (1981); J. H. Van Lenthe, F. B. Van Duijneveldt, and M. M. M. Van Schaik, J. Mol. Struct 88, 333 (1982); A. D. McLean and Y. Ellinger, Chem. Phys. Lett. 98, 450 (1983).
-
(1970)
J. Chem. Phys.
, vol.52
, pp. 1784
-
-
Hopkinson, A.C.1
Yates, K.2
Csizmadia, I.G.3
-
205
-
-
0001144137
-
-
P. Ros, J. Chem. Phys. 49, 4902 (1968); M. E. Schwartz, E. F. Hayes, and S. Rothenburg, ibid. 52, 2011 (1970); A. C. Hopkinson, K. Yates, and I. G. Csizmadia, ibid. 52, 1784 (1970); L. Radom, W. A. Lathan, W. J. Hehre, and J. A. Pople, Aust. J. Chem. 25, 1601 (1972); B. V. Cheney and R. E. Christoffersen, J. Chem. Phys. 56, 3503 (1972); M. R. Peterson and I. G. Csizmadia, J. Am. Chem. Soc. 101, 1076 (1979); C. W. Bock, P. George, and M. Trachtman, J. Mol. Struct. 71, 372 (1981); P. George, C. W. Bock, and A. Schmiedekamp, Chem. Phys. Lett. 80, 127 (1981); C. Zirz and R. Ahlrichs, Theor. Chim. Acta 60, 355 (1981); J. H. Van Lenthe, F. B. Van Duijneveldt, and M. M. M. Van Schaik, J. Mol. Struct 88, 333 (1982); A. D. McLean and Y. Ellinger, Chem. Phys. Lett. 98, 450 (1983).
-
(1972)
Aust. J. Chem.
, vol.25
, pp. 1601
-
-
Radom, L.1
Lathan, W.A.2
Hehre, W.J.3
Pople, J.A.4
-
206
-
-
0000860987
-
-
P. Ros, J. Chem. Phys. 49, 4902 (1968); M. E. Schwartz, E. F. Hayes, and S. Rothenburg, ibid. 52, 2011 (1970); A. C. Hopkinson, K. Yates, and I. G. Csizmadia, ibid. 52, 1784 (1970); L. Radom, W. A. Lathan, W. J. Hehre, and J. A. Pople, Aust. J. Chem. 25, 1601 (1972); B. V. Cheney and R. E. Christoffersen, J. Chem. Phys. 56, 3503 (1972); M. R. Peterson and I. G. Csizmadia, J. Am. Chem. Soc. 101, 1076 (1979); C. W. Bock, P. George, and M. Trachtman, J. Mol. Struct. 71, 372 (1981); P. George, C. W. Bock, and A. Schmiedekamp, Chem. Phys. Lett. 80, 127 (1981); C. Zirz and R. Ahlrichs, Theor. Chim. Acta 60, 355 (1981); J. H. Van Lenthe, F. B. Van Duijneveldt, and M. M. M. Van Schaik, J. Mol. Struct 88, 333 (1982); A. D. McLean and Y. Ellinger, Chem. Phys. Lett. 98, 450 (1983).
-
(1972)
J. Chem. Phys.
, vol.56
, pp. 3503
-
-
Cheney, B.V.1
Christoffersen, R.E.2
-
207
-
-
33845559704
-
-
P. Ros, J. Chem. Phys. 49, 4902 (1968); M. E. Schwartz, E. F. Hayes, and S. Rothenburg, ibid. 52, 2011 (1970); A. C. Hopkinson, K. Yates, and I. G. Csizmadia, ibid. 52, 1784 (1970); L. Radom, W. A. Lathan, W. J. Hehre, and J. A. Pople, Aust. J. Chem. 25, 1601 (1972); B. V. Cheney and R. E. Christoffersen, J. Chem. Phys. 56, 3503 (1972); M. R. Peterson and I. G. Csizmadia, J. Am. Chem. Soc. 101, 1076 (1979); C. W. Bock, P. George, and M. Trachtman, J. Mol. Struct. 71, 372 (1981); P. George, C. W. Bock, and A. Schmiedekamp, Chem. Phys. Lett. 80, 127 (1981); C. Zirz and R. Ahlrichs, Theor. Chim. Acta 60, 355 (1981); J. H. Van Lenthe, F. B. Van Duijneveldt, and M. M. M. Van Schaik, J. Mol. Struct 88, 333 (1982); A. D. McLean and Y. Ellinger, Chem. Phys. Lett. 98, 450 (1983).
-
(1979)
J. Am. Chem. Soc.
, vol.101
, pp. 1076
-
-
Peterson, M.R.1
Csizmadia, I.G.2
-
208
-
-
0344137950
-
-
P. Ros, J. Chem. Phys. 49, 4902 (1968); M. E. Schwartz, E. F. Hayes, and S. Rothenburg, ibid. 52, 2011 (1970); A. C. Hopkinson, K. Yates, and I. G. Csizmadia, ibid. 52, 1784 (1970); L. Radom, W. A. Lathan, W. J. Hehre, and J. A. Pople, Aust. J. Chem. 25, 1601 (1972); B. V. Cheney and R. E. Christoffersen, J. Chem. Phys. 56, 3503 (1972); M. R. Peterson and I. G. Csizmadia, J. Am. Chem. Soc. 101, 1076 (1979); C. W. Bock, P. George, and M. Trachtman, J. Mol. Struct. 71, 372 (1981); P. George, C. W. Bock, and A. Schmiedekamp, Chem. Phys. Lett. 80, 127 (1981); C. Zirz and R. Ahlrichs, Theor. Chim. Acta 60, 355 (1981); J. H. Van Lenthe, F. B. Van Duijneveldt, and M. M. M. Van Schaik, J. Mol. Struct 88, 333 (1982); A. D. McLean and Y. Ellinger, Chem. Phys. Lett. 98, 450 (1983).
-
(1981)
J. Mol. Struct.
, vol.71
, pp. 372
-
-
Bock, C.W.1
George, P.2
Trachtman, M.3
-
209
-
-
4243838332
-
-
P. Ros, J. Chem. Phys. 49, 4902 (1968); M. E. Schwartz, E. F. Hayes, and S. Rothenburg, ibid. 52, 2011 (1970); A. C. Hopkinson, K. Yates, and I. G. Csizmadia, ibid. 52, 1784 (1970); L. Radom, W. A. Lathan, W. J. Hehre, and J. A. Pople, Aust. J. Chem. 25, 1601 (1972); B. V. Cheney and R. E. Christoffersen, J. Chem. Phys. 56, 3503 (1972); M. R. Peterson and I. G. Csizmadia, J. Am. Chem. Soc. 101, 1076 (1979); C. W. Bock, P. George, and M. Trachtman, J. Mol. Struct. 71, 372 (1981); P. George, C. W. Bock, and A. Schmiedekamp, Chem. Phys. Lett. 80, 127 (1981); C. Zirz and R. Ahlrichs, Theor. Chim. Acta 60, 355 (1981); J. H. Van Lenthe, F. B. Van Duijneveldt, and M. M. M. Van Schaik, J. Mol. Struct 88, 333 (1982); A. D. McLean and Y. Ellinger, Chem. Phys. Lett. 98, 450 (1983).
-
(1981)
Chem. Phys. Lett.
, vol.80
, pp. 127
-
-
George, P.1
Bock, C.W.2
Schmiedekamp, A.3
-
210
-
-
11744306150
-
-
P. Ros, J. Chem. Phys. 49, 4902 (1968); M. E. Schwartz, E. F. Hayes, and S. Rothenburg, ibid. 52, 2011 (1970); A. C. Hopkinson, K. Yates, and I. G. Csizmadia, ibid. 52, 1784 (1970); L. Radom, W. A. Lathan, W. J. Hehre, and J. A. Pople, Aust. J. Chem. 25, 1601 (1972); B. V. Cheney and R. E. Christoffersen, J. Chem. Phys. 56, 3503 (1972); M. R. Peterson and I. G. Csizmadia, J. Am. Chem. Soc. 101, 1076 (1979); C. W. Bock, P. George, and M. Trachtman, J. Mol. Struct. 71, 372 (1981); P. George, C. W. Bock, and A. Schmiedekamp, Chem. Phys. Lett. 80, 127 (1981); C. Zirz and R. Ahlrichs, Theor. Chim. Acta 60, 355 (1981); J. H. Van Lenthe, F. B. Van Duijneveldt, and M. M. M. Van Schaik, J. Mol. Struct 88, 333 (1982); A. D. McLean and Y. Ellinger, Chem. Phys. Lett. 98, 450 (1983).
-
(1981)
Theor. Chim. Acta
, vol.60
, pp. 355
-
-
Zirz, C.1
Ahlrichs, R.2
-
211
-
-
11744343176
-
-
P. Ros, J. Chem. Phys. 49, 4902 (1968); M. E. Schwartz, E. F. Hayes, and S. Rothenburg, ibid. 52, 2011 (1970); A. C. Hopkinson, K. Yates, and I. G. Csizmadia, ibid. 52, 1784 (1970); L. Radom, W. A. Lathan, W. J. Hehre, and J. A. Pople, Aust. J. Chem. 25, 1601 (1972); B. V. Cheney and R. E. Christoffersen, J. Chem. Phys. 56, 3503 (1972); M. R. Peterson and I. G. Csizmadia, J. Am. Chem. Soc. 101, 1076 (1979); C. W. Bock, P. George, and M. Trachtman, J. Mol. Struct. 71, 372 (1981); P. George, C. W. Bock, and A. Schmiedekamp, Chem. Phys. Lett. 80, 127 (1981); C. Zirz and R. Ahlrichs, Theor. Chim. Acta 60, 355 (1981); J. H. Van Lenthe, F. B. Van Duijneveldt, and M. M. M. Van Schaik, J. Mol. Struct 88, 333 (1982); A. D. McLean and Y. Ellinger, Chem. Phys. Lett. 98, 450 (1983).
-
(1982)
J. Mol. Struct
, vol.88
, pp. 333
-
-
Van Lenthe, J.H.1
Van Duijneveldt, F.B.2
Van Schaik, M.M.M.3
-
212
-
-
11744379638
-
-
P. Ros, J. Chem. Phys. 49, 4902 (1968); M. E. Schwartz, E. F. Hayes, and S. Rothenburg, ibid. 52, 2011 (1970); A. C. Hopkinson, K. Yates, and I. G. Csizmadia, ibid. 52, 1784 (1970); L. Radom, W. A. Lathan, W. J. Hehre, and J. A. Pople, Aust. J. Chem. 25, 1601 (1972); B. V. Cheney and R. E. Christoffersen, J. Chem. Phys. 56, 3503 (1972); M. R. Peterson and I. G. Csizmadia, J. Am. Chem. Soc. 101, 1076 (1979); C. W. Bock, P. George, and M. Trachtman, J. Mol. Struct. 71, 372 (1981); P. George, C. W. Bock, and A. Schmiedekamp, Chem. Phys. Lett. 80, 127 (1981); C. Zirz and R. Ahlrichs, Theor. Chim. Acta 60, 355 (1981); J. H. Van Lenthe, F. B. Van Duijneveldt, and M. M. M. Van Schaik, J. Mol. Struct 88, 333 (1982); A. D. McLean and Y. Ellinger, Chem. Phys. Lett. 98, 450 (1983).
-
(1983)
Chem. Phys. Lett.
, vol.98
, pp. 450
-
-
McLean, A.D.1
Ellinger, Y.2
-
214
-
-
84986532404
-
-
A. St.-Amant, W. D. Cornell, P. A. Kollman, and T. A. Halgren, J. Comput. Chem. 16, 1483 (1995).
-
(1995)
J. Comput. Chem.
, vol.16
, pp. 1483
-
-
St.-Amant, A.1
Cornell, W.D.2
Kollman, P.A.3
Halgren, T.A.4
-
215
-
-
0000985588
-
-
I. M. B. Nielsen, W. D. Allen, A. G. Császár, and H. F. Schaefer III, J. Chem. Phys. 107, 1195 (1997).
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 1195
-
-
Nielsen, I.M.B.1
Allen, W.D.2
Császár, A.G.3
Schaefer III, H.F.4
-
216
-
-
36449001289
-
-
S. C. Ross, T. J. Butenhoff, E. A. Rohlfing, and C. M. Rohlfing, J. Chem. Phys. 100, 4110 (1994).
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 4110
-
-
Ross, S.C.1
Butenhoff, T.J.2
Rohlfing, E.A.3
Rohlfing, C.M.4
-
217
-
-
0000119421
-
-
J. Olsen, O. Christiansen, H. Koch, and P. Jørgensen, J. Chem. Phys. 105, 5082 (1996).
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 5082
-
-
Olsen, J.1
Christiansen, O.2
Koch, H.3
Jørgensen, P.4
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