-
1
-
-
0001039465
-
-
Abramowitz, S.; Acquista, N.; Levin, I. W. Chem. Phys. Lett. 1977, 50, 423.
-
(1977)
Chem. Phys. Lett.
, vol.50
, pp. 423
-
-
Abramowitz, S.1
Acquista, N.2
Levin, I.W.3
-
2
-
-
0000186397
-
-
Chang, S.; Blyholder, G.; Fernandez, J. Inorg. Chem. 1981, 20, 2813.
-
(1981)
Inorg. Chem.
, vol.20
, pp. 2813
-
-
Chang, S.1
Blyholder, G.2
Fernandez, J.3
-
5
-
-
5744237217
-
-
Huber, H.; Klotzbucher, W., Ozin, G. A.; Vander Voet, A. Can. J. Chem. 1973, 51, 2724.
-
(1973)
Can. J. Chem.
, vol.51
, pp. 2724
-
-
Huber, H.1
Klotzbucher, W.2
Ozin, G.A.3
Vander Voet, A.4
-
7
-
-
0001110160
-
-
Andrews, L.; Chertihin, G. V.; Ricca, A.; Bauschlicher, C. W., Jr. J. Am. Chem. Soc. 1996, 118, 467.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 467
-
-
Andrews, L.1
Chertihin, G.V.2
Ricca, A.3
Bauschlicher Jr., C.W.4
-
8
-
-
33748600693
-
-
Chertihin, G. V.; Saffel, W.; Yustein, J. T.; Andrews, L.; Neurock, M.; Ricca, A.; Bauschlicher, C. W., Jr. J. Phys. Chem. 1996, 100, 5261.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 5261
-
-
Chertihin, G.V.1
Saffel, W.2
Yustein, J.T.3
Andrews, L.4
Neurock, M.5
Ricca, A.6
Bauschlicher Jr., C.W.7
-
9
-
-
0000769388
-
-
Citra, A.; Chertihin, G. V.; Andrews, L.; Neurock, M., J. Phys. Chem. A 1997, 101, 3109.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 3109
-
-
Citra, A.1
Chertihin, G.V.2
Andrews, L.3
Neurock, M.4
-
10
-
-
0001313453
-
-
Green, D. W.; Reedy, G. T.; Kay, J. G. J. Mol. Spectrosc. 1979, 78, 257.
-
(1979)
J. Mol. Spectrosc.
, vol.78
, pp. 257
-
-
Green, D.W.1
Reedy, G.T.2
Kay, J.G.3
-
13
-
-
0000305546
-
-
Adam, A. G.; Azuma, Y.; Barry, J. A.; Huang, G.; Lyne, M. P. J.; Merer, A. J.; Schröder, J. O. J. Chem. Phys. 1987, 86, 5231.
-
(1987)
J. Chem. Phys.
, vol.86
, pp. 5231
-
-
Adam, A.G.1
Azuma, Y.2
Barry, J.A.3
Huang, G.4
Lyne, M.P.J.5
Merer, A.J.6
Schröder, J.O.7
-
14
-
-
0004772390
-
-
Ram, R. S.; Jarman, C. N.; Bernath, P. F. J. Mol. Spectrosc. 1993, 160, 574.
-
(1993)
J. Mol. Spectrosc.
, vol.160
, pp. 574
-
-
Ram, R.S.1
Jarman, C.N.2
Bernath, P.F.3
-
16
-
-
0000704745
-
-
Van Zee, R. J.; Hamrick, Y. M.; Li, S.; Weltner, W., Jr. J. Phys. Chem. 1992, 96, 7247.
-
(1992)
J. Phys. Chem.
, vol.96
, pp. 7247
-
-
Van Zee, R.J.1
Hamrick, Y.M.2
Li, S.3
Weltner Jr., W.4
-
17
-
-
33845469451
-
-
Watanabe, T.; Ama, T.; Nakamoto, K. J. Phys. Chem. 1984, 88, 440.
-
(1984)
J. Phys. Chem.
, vol.88
, pp. 440
-
-
Watanabe, T.1
Ama, T.2
Nakamoto, K.3
-
18
-
-
0028549573
-
-
and references therein
-
Hirota, S.; Ogura, T.; Appleman, E. H.; Shinzawa-Itah, K.; Yoshikawa, S.; Kitagaun, T. J. Am. Chem. Soc. 1994, 116, 10564, and references therein.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 10564
-
-
Hirota, S.1
Ogura, T.2
Appleman, E.H.3
Shinzawa-Itah, K.4
Yoshikawa, S.5
Kitagaun, T.6
-
19
-
-
33847798391
-
-
Tourog, B. S.; Kitko, D. J.; Drago, R. S. J. Am. Chem. Soc. 1976, 98, 5144.
-
(1976)
J. Am. Chem. Soc.
, vol.98
, pp. 5144
-
-
Tourog, B.S.1
Kitko, D.J.2
Drago, R.S.3
-
23
-
-
0001330222
-
-
Andrews, L.; Chertihin, G. V.; Thompson, C. A.; Dillon, J.; Byrne, S.; Bauschlicher, C. W. J. Phys. Chem. 1996, 100, 10088.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 10088
-
-
Andrews, L.1
Chertihin, G.V.2
Thompson, C.A.3
Dillon, J.4
Byrne, S.5
Bauschlicher, C.W.6
-
24
-
-
4243553426
-
-
Becke, A. D. Phys. Rev. A 1988, 38, 3098, Perdew, J. P. Phys. Rev. B 1986, 33; 1986, 34, 7406(E), and Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200, for the nonlocal exchange, nonlocal correlation, and local correlation, respectively.
-
(1988)
Phys. Rev. A
, vol.38
, pp. 3098
-
-
Becke, A.D.1
-
25
-
-
4243553426
-
-
Becke, A. D. Phys. Rev. A 1988, 38, 3098, Perdew, J. P. Phys. Rev. B 1986, 33; 1986, 34, 7406(E), and Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200, for the nonlocal exchange, nonlocal correlation, and local correlation, respectively.
-
(1986)
Phys. Rev. B
, vol.33
-
-
Perdew, J.P.1
-
26
-
-
4043083704
-
-
Becke, A. D. Phys. Rev. A 1988, 38, 3098, Perdew, J. P. Phys. Rev. B 1986, 33; 1986, 34, 7406(E), and Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200, for the nonlocal exchange, nonlocal correlation, and local correlation, respectively.
-
(1986)
Phys. Rev. B
, vol.34
-
-
-
27
-
-
4243553426
-
-
Becke, A. D. Phys. Rev. A 1988, 38, 3098, Perdew, J. P. Phys. Rev. B 1986, 33; 1986, 34, 7406(E), and Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200, for the nonlocal exchange, nonlocal correlation, and local correlation, respectively.
-
(1980)
Can. J. Phys.
, vol.58
, pp. 1200
-
-
Vosko, S.H.1
Wilk, L.2
Nusair, M.3
-
29
-
-
33751157732
-
-
Stephens, P. J.; Devlin, F. J.; Chablowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623.
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 11623
-
-
Stephens, P.J.1
Devlin, F.J.2
Chablowski, C.F.3
Frisch, M.J.4
-
30
-
-
0004133516
-
-
Gaussian, Inc.: Pittsburgh PA
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman. J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople J. A. Gaussian 94, Revision B.1; Gaussian, Inc.: Pittsburgh PA, 1995.
-
(1995)
Gaussian 94, Revision B.1
-
-
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, A.18
Challacombe, M.19
Peng, C.Y.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
Andres, J.L.24
Replogle, E.S.25
Gomperts, R.26
Martin, R.L.27
Fox, D.J.28
Binkley, J.S.29
Defrees, D.J.30
Baker, J.31
Stewart, J.P.32
Head-Gordon, M.33
Gonzalez, C.34
Pople, J.A.35
more..
-
31
-
-
85038137357
-
-
SIRIUS is an MCSCF program written by H. J. Jensen, H. Agren, and J. Olsen; ABACUS is an MCSCF energy derivatives program written by T. Helgaker, H. J. Jensen, P. Jorgensen, J. Olsen, and P. R. Taylor.
-
Sirius
-
-
Jensen, H.J.1
Agren, H.2
Olsen, J.3
-
32
-
-
84890966984
-
-
SIRIUS is an MCSCF program written by H. J. Jensen, H. Agren, and J. Olsen; ABACUS is an MCSCF energy derivatives program written by T. Helgaker, H. J. Jensen, P. Jorgensen, J. Olsen, and P. R. Taylor.
-
Abacus
-
-
Helgaker, T.1
Jensen, H.J.2
Jorgensen, P.3
Olsen, J.4
Taylor, P.R.5
-
33
-
-
0001371687
-
-
Chertihin, G. V.; Andrews, L.; Bauschlicher, C. W., Jr. J. Phys. Chem. A 1997, 101, 4026.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 4026
-
-
Chertihin, G.V.1
Andrews, L.2
Bauschlicher Jr., C.W.3
-
34
-
-
36549091139
-
-
and references therein
-
Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265, and references therein.
-
(1984)
J. Chem. Phys.
, vol.80
, pp. 3265
-
-
Frisch, M.J.1
Pople, J.A.2
Binkley, J.S.3
-
37
-
-
0039209924
-
-
Schafer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994, 100, 5829.
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 5829
-
-
Schafer, A.1
Huber, C.2
Ahlrichs, R.3
-
40
-
-
5744225654
-
-
Personal communication
-
Wang, L.-S. Personal communication, 1996.
-
(1996)
-
-
Wang, L.-S.1
-
42
-
-
0001720060
-
-
Chertihin, G. V.; Bare, W. D.; Andrews, L. J. Phys. Chem. A 1997, 101, 5090; J. Chem. Phys. 1997, 107, 2798.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 5090
-
-
Chertihin, G.V.1
Bare, W.D.2
Andrews, L.3
-
43
-
-
0000751215
-
-
Chertihin, G. V.; Bare, W. D.; Andrews, L. J. Phys. Chem. A 1997, 101, 5090; J. Chem. Phys. 1997, 107, 2798.
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 2798
-
-
-
44
-
-
0000051336
-
-
Andrews, L.; Chertihin, G. C.; Citra, A.; Neurock, M. J. Phys. Chem. 1996, 100, 11235.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 11235
-
-
Andrews, L.1
Chertihin, G.C.2
Citra, A.3
Neurock, M.4
-
47
-
-
0000029258
-
-
Noro, T.; Ballard, C.; Palmer, M. H.; Tatewaki, H. J. Chem. Phys. 1994, 100, 452.
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 452
-
-
Noro, T.1
Ballard, C.2
Palmer, M.H.3
Tatewaki, H.4
-
48
-
-
0642300142
-
-
Di Lella, D. P.; Limm, W.; Lipson, R. H.; Moskovits, M.; Taylor, K. V. J. Chem. Phys. 1982, 77, 5263.
-
(1982)
J. Chem. Phys.
, vol.77
, pp. 5263
-
-
Di Lella, D.P.1
Limm, W.2
Lipson, R.H.3
Moskovits, M.4
Taylor, K.V.5
-
50
-
-
85085782988
-
-
note
-
-1).
-
-
-
-
51
-
-
0030608315
-
-
See for example: Duschel, G. K.; Nemetz, T. M.; Ball, D. W. J. Mol. Struct. 1996, 384, 101.
-
(1996)
J. Mol. Struct.
, vol.384
, pp. 101
-
-
Duschel, G.K.1
Nemetz, T.M.2
Ball, D.W.3
|