-
1
-
-
0011441341
-
-
Wiley, New York
-
The Chemistry of Heterocyclic Compounds, edited by R.A. Jones, E.C. Taylor, and A. Weissberger (Wiley, New York, 1990), Vol. 48, Part I; ibid., Part 2 (Wiley, New York, 1992); Conjugated Polymers: The Novel Science and Technology of Highly Conducting and Nonlinear Optically Active Materials, edited by J.L. Brédas and R. Silbey (Kluwer, Dordrecht, 1991).
-
(1990)
The Chemistry of Heterocyclic Compounds
, vol.48
, Issue.PART I
-
-
Jones, R.A.1
Taylor, E.C.2
Weissberger, A.3
-
2
-
-
0041902606
-
-
Wiley, New York
-
The Chemistry of Heterocyclic Compounds, edited by R.A. Jones, E.C. Taylor, and A. Weissberger (Wiley, New York, 1990), Vol. 48, Part I; ibid., Part 2 (Wiley, New York, 1992); Conjugated Polymers: The Novel Science and Technology of Highly Conducting and Nonlinear Optically Active Materials, edited by J.L. Brédas and R. Silbey (Kluwer, Dordrecht, 1991).
-
(1992)
The Chemistry of Heterocyclic Compounds
, Issue.PART 2
-
-
-
3
-
-
0003874069
-
-
Kluwer, Dordrecht
-
The Chemistry of Heterocyclic Compounds, edited by R.A. Jones, E.C. Taylor, and A. Weissberger (Wiley, New York, 1990), Vol. 48, Part I; ibid., Part 2 (Wiley, New York, 1992); Conjugated Polymers: The Novel Science and Technology of Highly Conducting and Nonlinear Optically Active Materials, edited by J.L. Brédas and R. Silbey (Kluwer, Dordrecht, 1991).
-
(1991)
Conjugated Polymers: The Novel Science and Technology of Highly Conducting and Nonlinear Optically Active Materials
-
-
Brédas, J.L.1
Silbey, R.2
-
4
-
-
0032606938
-
-
O. Sorkhabi, F. Qi, A.H. Rizvi, and A.G. Suits, J. Chem. Phys. 111, 100 (1999).
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 100
-
-
Sorkhabi, O.1
Qi, F.2
Rizvi, A.H.3
Suits, A.G.4
-
5
-
-
21844523679
-
-
M.H. Palmer, I.C. Walker, C.C Ballard, and M.F. Guest, Chem. Phys. 192, 111 (1995).
-
(1995)
Chem. Phys.
, vol.192
, pp. 111
-
-
Palmer, M.H.1
Walker, I.C.2
Ballard, C.C.3
Guest, M.F.4
-
7
-
-
0003744815
-
-
Academic, New York
-
M.B. Robin, Higher Excited States of Polyatomic Molecules (Academic, New York, 1975), Vol. 2; ibid. (Academic, New York, 1985), Vol. 3.
-
(1975)
Higher Excited States of Polyatomic Molecules
, vol.2
-
-
Robin, M.B.1
-
8
-
-
0003744815
-
-
Academic, New York
-
M.B. Robin, Higher Excited States of Polyatomic Molecules (Academic, New York, 1975), Vol. 2; ibid. (Academic, New York, 1985), Vol. 3.
-
(1985)
Higher Excited States of Polyatomic Molecules
, vol.3
-
-
-
9
-
-
85012546630
-
-
J.L. Roebber, D.P. Gerrity, R. Hemley, and V. Vaida, Chem. Phys. Lett. 75, 104 (1980).
-
(1980)
Chem. Phys. Lett.
, vol.75
, pp. 104
-
-
Roebber, J.L.1
Gerrity, D.P.2
Hemley, R.3
Vaida, V.4
-
10
-
-
0001624207
-
-
C.D. Cooper, A.D. Williamson, J.C. Miller, and R.N. Compton, J. Chem. Phys. 73, 1527 (1980).
-
(1980)
J. Chem. Phys.
, vol.73
, pp. 1527
-
-
Cooper, C.D.1
Williamson, A.D.2
Miller, J.C.3
Compton, R.N.4
-
12
-
-
0001192852
-
-
B. Norden, R. Håkansson, P.B. Pedersen, and E.W. Thulstrup, Chem. Phys. 33, 355 (1978).
-
(1978)
Chem. Phys.
, vol.33
, pp. 355
-
-
Norden, B.1
Håkansson, R.2
Pedersen, P.B.3
Thulstrup, E.W.4
-
14
-
-
0001069768
-
-
W.M. Flicker, O.A. Mosher,. and A. Kuppermann, Chem. Phys. Lett. 38, 489 (1976); J. Chem. Phys. 64, 1315 (1976).
-
(1976)
Chem. Phys. Lett.
, vol.38
, pp. 489
-
-
Flicker, W.M.1
Mosher, O.A.2
Kuppermann, A.3
-
15
-
-
0000764526
-
-
W.M. Flicker, O.A. Mosher,. and A. Kuppermann, Chem. Phys. Lett. 38, 489 (1976); J. Chem. Phys. 64, 1315 (1976).
-
(1976)
J. Chem. Phys.
, vol.64
, pp. 1315
-
-
-
16
-
-
0001519146
-
-
P.J. Derrick, L. Åsbrink, O. Edqvist, B̃.Ö. Jonsson, and E. Lindholm, Int. J. Mass Spectrom. Ion Phys. 6, 161 (1971).
-
(1971)
Int. J. Mass Spectrom. Ion Phys.
, vol.6
, pp. 161
-
-
Derrick, P.J.1
Åsbrink, L.2
Edqvist, O.3
Jonsson, B̃.Ö.4
Lindholm, E.5
-
23
-
-
0034319615
-
-
J. Wan, J. Meller, M. Hada, M. Ehara, and H. Nakatsuji, J. Chem. Phys. 113, 7853 (2000).
-
(2000)
J. Chem. Phys.
, vol.113
, pp. 7853
-
-
Wan, J.1
Meller, J.2
Hada, M.3
Ehara, M.4
Nakatsuji, H.5
-
26
-
-
0000119849
-
-
O. Christiansen, A. Halkier, H. Koch, and P. Jørgensen, J. Chem. Phys. 108, 2801 (1998).
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 2801
-
-
Christiansen, O.1
Halkier, A.2
Koch, H.3
Jørgensen, P.4
-
28
-
-
0000040112
-
-
H. Nakano, T. Tsuneda, T. Hashimoto, and K. Hirao, J. Chem. Phys. 104, 2312 (1996).
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 2312
-
-
Nakano, H.1
Tsuneda, T.2
Hashimoto, T.3
Hirao, K.4
-
29
-
-
0001233345
-
-
L. Serrano-Andrés, M. Merchán, I. Nebot-Gil, B.O. Roos, and M. Fülscher, J. Am. Chem. Soc. 115, 6184 (1993).
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 6184
-
-
Serrano-Andrés, L.1
Merchán, M.2
Nebot-Gil, I.3
Roos, B.O.4
Fülscher, M.5
-
39
-
-
0002532117
-
-
G. Herzberg and H.C. Longuet-Higgins, Discuss. Faraday Soc. 35, 77 (1963); T. Carrington, ibid. 53, 27 (1972); H.C. Longuet-Higgins, U. Öpik, M.H. Pryce, and R.A. Sack, Proc. R. Soc. London, Ser. A 244, 1 (1958).
-
(1963)
Discuss. Faraday Soc.
, vol.35
, pp. 77
-
-
Herzberg, G.1
Longuet-Higgins, H.C.2
-
40
-
-
5644271426
-
-
G. Herzberg and H.C. Longuet-Higgins, Discuss. Faraday Soc. 35, 77 (1963); T. Carrington, ibid. 53, 27 (1972); H.C. Longuet-Higgins, U. Öpik, M.H. Pryce, and R.A. Sack, Proc. R. Soc. London, Ser. A 244, 1 (1958).
-
(1972)
Discuss. Faraday Soc.
, vol.53
, pp. 27
-
-
Carrington, T.1
-
41
-
-
0002532117
-
-
G. Herzberg and H.C. Longuet-Higgins, Discuss. Faraday Soc. 35, 77 (1963); T. Carrington, ibid. 53, 27 (1972); H.C. Longuet-Higgins, U. Öpik, M.H. Pryce, and R.A. Sack, Proc. R. Soc. London, Ser. A 244, 1 (1958).
-
(1958)
Proc. R. Soc. London, Ser. A
, vol.244
, pp. 1
-
-
Longuet-Higgins, H.C.1
Öpik, U.2
Pryce, M.H.3
Sack, R.A.4
-
42
-
-
0035812121
-
-
D.R. Yarkony, J. Phys. Chem. A 105, 6277 (2001); Rev. Mod. Phys. 68, 985 (1996).
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 6277
-
-
Yarkony, D.R.1
-
43
-
-
0030495574
-
-
D.R. Yarkony, J. Phys. Chem. A 105, 6277 (2001); Rev. Mod. Phys. 68, 985 (1996).
-
(1996)
Rev. Mod. Phys.
, vol.68
, pp. 985
-
-
-
45
-
-
84987143376
-
-
H. Sekino and R. J. Bartlett, Int. J. Quantum Chem., Quantum Chem. Symp. 18, 255 (1984); J. Geertsen, M. Rittby, and R. J. Bartlett, Chem. Phys. Lett. 164, 57 (1989); J.F. Stanton and R.J. Bartlett, J. Chem. Phys. 98, 7029 (1993).
-
(1984)
Int. J. Quantum Chem., Quantum Chem. Symp.
, vol.18
, pp. 255
-
-
Sekino, H.1
Bartlett, R.J.2
-
46
-
-
4243864319
-
-
H. Sekino and R. J. Bartlett, Int. J. Quantum Chem., Quantum Chem. Symp. 18, 255 (1984); J. Geertsen, M. Rittby, and R. J. Bartlett, Chem. Phys. Lett. 164, 57 (1989); J.F. Stanton and R.J. Bartlett, J. Chem. Phys. 98, 7029 (1993).
-
(1989)
Chem. Phys. Lett.
, vol.164
, pp. 57
-
-
Geertsen, J.1
Rittby, M.2
Bartlett, R.J.3
-
47
-
-
36448999950
-
-
H. Sekino and R. J. Bartlett, Int. J. Quantum Chem., Quantum Chem. Symp. 18, 255 (1984); J. Geertsen, M. Rittby, and R. J. Bartlett, Chem. Phys. Lett. 164, 57 (1989); J.F. Stanton and R.J. Bartlett, J. Chem. Phys. 98, 7029 (1993).
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 7029
-
-
Stanton, J.F.1
Bartlett, R.J.2
-
49
-
-
4243215242
-
-
H. Nakatsuji and K. Hirao, Chem. Phys. Lett. 47, 569 (1977); H. Nakatsuji, ibid. 67, 329 (1979); 67, 334 (1979).
-
(1979)
Chem. Phys. Lett.
, vol.67
, pp. 329
-
-
Nakatsuji, H.1
-
50
-
-
4243872973
-
-
H. Nakatsuji and K. Hirao, Chem. Phys. Lett. 47, 569 (1977); H. Nakatsuji, ibid. 67, 329 (1979); 67, 334 (1979).
-
(1979)
Chem. Phys. Lett.
, vol.67
, pp. 334
-
-
-
51
-
-
0000502689
-
-
E. Dalgaard and H.J. Monkhorst, Phys. Rev. A 28, 1217 (1983); H. Koch and P. Jørgensen, J. Chem. Phys. 93, 3333 (1990); H. Koch, H. J. A. Jensen, P. Jørgensen, and T. Helgaker, ibid. 93, 3345 (1990).
-
(1983)
Phys. Rev. A
, vol.28
, pp. 1217
-
-
Dalgaard, E.1
Monkhorst, H.J.2
-
52
-
-
36549100024
-
-
E. Dalgaard and H.J. Monkhorst, Phys. Rev. A 28, 1217 (1983); H. Koch and P. Jørgensen, J. Chem. Phys. 93, 3333 (1990); H. Koch, H. J. A. Jensen, P. Jørgensen, and T. Helgaker, ibid. 93, 3345 (1990).
-
(1990)
J. Chem. Phys.
, vol.93
, pp. 3333
-
-
Koch, H.1
Jørgensen, P.2
-
53
-
-
0001212624
-
-
E. Dalgaard and H.J. Monkhorst, Phys. Rev. A 28, 1217 (1983); H. Koch and P. Jørgensen, J. Chem. Phys. 93, 3333 (1990); H. Koch, H. J. A. Jensen, P. Jørgensen, and T. Helgaker, ibid. 93, 3345 (1990).
-
(1990)
J. Chem. Phys.
, vol.93
, pp. 3345
-
-
Koch, H.1
Jensen, H.J.A.2
Jørgensen, P.3
Helgaker, T.4
-
55
-
-
0042403981
-
-
unpublished
-
E.V. Gromov, A.B. Trofimov, N.M. Vitkovskaya, J. Schirmer, H. Köppel, H.-D. Meyer, and L.S. Cederbaum (unpublished).
-
-
-
Gromov, E.V.1
Trofimov, A.B.2
Vitkovskaya, N.M.3
Schirmer, J.4
Köppel, H.5
Meyer, H.-D.6
Cederbaum, L.S.7
-
56
-
-
0041401613
-
-
ACES II is a program product of the Quantum Theory Project, University of Florida, J.F. Stanton, J. Gauss, J.D. Watts et al., Integral packages included are VMOL (J. Almlöf and P.R. Taylor); VPROPS (P. Taylor); ABACUS (T. Helgaker, H.J. Aa. Jensen, P. Jørgensen, J. Olsen, and P.R. Taylor)
-
ACES II is a program product of the Quantum Theory Project, University of Florida, J.F. Stanton, J. Gauss, J.D. Watts et al., Integral packages included are VMOL (J. Almlöf and P.R. Taylor); VPROPS (P. Taylor); ABACUS (T. Helgaker, H.J. Aa. Jensen, P. Jørgensen, J. Olsen, and P.R. Taylor)
-
-
-
-
58
-
-
24444434383
-
-
H.-J. Werner and P.J. Knowles, J. Chem. Phys. 89, 5803 (1988); P.J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988).
-
(1988)
J. Chem. Phys.
, vol.89
, pp. 5803
-
-
Werner, H.-J.1
Knowles, P.J.2
-
60
-
-
0037780883
-
-
H.-J. Werner and P.J. Knowles, J. Chem. Phys. 82, 5053 (1985); P.J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259 (1985).
-
(1985)
J. Chem. Phys.
, vol.82
, pp. 5053
-
-
Werner, H.-J.1
Knowles, P.J.2
-
62
-
-
0041401609
-
-
note
-
MOLPRO, a package of ab initia programs designed by H.-J. Werner and P. J. Knowles, et al., version 2002.1.
-
-
-
Werner, H.-J.1
Knowles, P.J.2
-
64
-
-
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 T.H., Jr.2
Harrison, R.J.3
-
66
-
-
0035881109
-
-
E. Larsen, K. Hald, J. Olsen, and P. Jørgensen, J. Chem. Phys. 115, 3015 (2001); K. Hald, C. Hättig, J. Olsen, and P. Jørgensen, ibid. 115, 3545 (2001); O. Christiansen, H. Koch, P. Jørgensen, and J. Olsen, Chem. Phys. Lett. 256, 185 (1996); H. Koch, O. Christiansen, P. Jørgensen, and J. Olsen, ibid. 244, 75 (1995).
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 3015
-
-
Larsen, E.1
Hald, K.2
Olsen, J.3
Jørgensen, P.4
-
67
-
-
0035934198
-
-
E. Larsen, K. Hald, J. Olsen, and P. Jørgensen, J. Chem. Phys. 115, 3015 (2001); K. Hald, C. Hättig, J. Olsen, and P. Jørgensen, ibid. 115, 3545 (2001); O. Christiansen, H. Koch, P. Jørgensen, and J. Olsen, Chem. Phys. Lett. 256, 185 (1996); H. Koch, O. Christiansen, P. Jørgensen, and J. Olsen, ibid. 244, 75 (1995).
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 3545
-
-
Hald, K.1
Hättig, C.2
Olsen, J.3
Jørgensen, P.4
-
68
-
-
0030167115
-
-
E. Larsen, K. Hald, J. Olsen, and P. Jørgensen, J. Chem. Phys. 115, 3015 (2001); K. Hald, C. Hättig, J. Olsen, and P. Jørgensen, ibid. 115, 3545 (2001); O. Christiansen, H. Koch, P. Jørgensen, and J. Olsen, Chem. Phys. Lett. 256, 185 (1996); H. Koch, O. Christiansen, P. Jørgensen, and J. Olsen, ibid. 244, 75 (1995).
-
(1996)
Chem. Phys. Lett.
, vol.256
, pp. 185
-
-
Christiansen, O.1
Koch, H.2
Jørgensen, P.3
Olsen, J.4
-
69
-
-
58149324359
-
-
E. Larsen, K. Hald, J. Olsen, and P. Jørgensen, J. Chem. Phys. 115, 3015 (2001); K. Hald, C. Hättig, J. Olsen, and P. Jørgensen, ibid. 115, 3545 (2001); O. Christiansen, H. Koch, P. Jørgensen, and J. Olsen, Chem. Phys. Lett. 256, 185 (1996); H. Koch, O. Christiansen, P. Jørgensen, and J. Olsen, ibid. 244, 75 (1995).
-
(1995)
Chem. Phys. Lett.
, vol.244
, pp. 75
-
-
Koch, H.1
Christiansen, O.2
Jørgensen, P.3
Olsen, J.4
-
72
-
-
0010243390
-
-
L. Nygaard, J.T. Nielsen, J. Kirchheimer, G. Maltesen, N. Rastrup-Andersen, and G.O. Sorensen, J. Mol. Struct. 3, 491 (1969).
-
(1969)
J. Mol. Struct.
, vol.3
, pp. 491
-
-
Nygaard, L.1
Nielsen, J.T.2
Kirchheimer, J.3
Maltesen, G.4
Rastrup-Andersen, N.5
Sorensen, G.O.6
-
76
-
-
0041902598
-
-
note
-
When comparing harmonic frequencies of the different electronic states one should be aware that the two sets of normal modes can often be quite distinct.
-
-
-
-
77
-
-
0041401612
-
-
note
-
2( V) state follows from the results of Table II in Ref. 21.
-
-
-
-
79
-
-
0041401611
-
-
note
-
In certain cases the calculations converge to a wrong root ("root flipping" problem), which is probably related to fact that the CIS scheme is used for the construction of a trial vector in the iterative solution of the EOMCCSD equations. Since the CIS does not account for doubly-excited configurations, the resulting trial vectors may poorly describe the state under investigation.
-
-
-
-
82
-
-
0041902600
-
-
note
-
s).
-
-
-
|