Potential energy surfaces of the ground and low-lying states of HCCS and NCS: CASSCF, MRCI and CCSD(T) studies

Chemical Physics Letters

Volumn 273, Issue 1-2, 1997, Pages 91-97

  Li, Yumin ^a   Iwata, Suehiro ^a  

^a INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0031564816     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(97)00500-9     Document Type: Article

References (24)

1. [1] D.L. Cooper, Chem. Phys. Lett. 81 (1981) 479.
2. [2] J.D. Goddard, Chem. Phys. Lett. 154 (1989) 387.
3. [3] R. Renner, Z. Phys. 92 (1934) 172.
4. [4] A. Largo-Cabrerizo, C. Barrientos, Chem. Phys. Lett. 155 (1989) 550.
5. [5] P.G. Szalay, J. Chem. Phys. 105 (1996) 2735.
6. [6] P.G. Szalay, J.-P. Blaudeau, J. Chem. Phys. 106 (1997) 436.
7. [7] R. Holland, PhD thesis, University of London, London, 1957.
8. [8] R. Holland, D.W.G. Style, R.N. Dixon, D.A. Ramsay, Nature (London) 182 (1958) 336.
9. [9] R.N. Dixon, D.A. Ramsay, Can. J. Phys. 46 (1968) 2619.
10. [10] F.J. Northrup, T.J. Sears, Mol. Phys. 71 (1990) 45.
11. [11] MOLPRO 94 is a package of ab initio programs written by H.J. Werner and P.J. Knowles, with contributions of J. Almløf, R.D. Amos, M. Deegan, S.T. Elbert, A.C. Hampel, W. Meyer, K.A. Peterson, R.M, Pitzer, E.-A. Reinsch, A. Stone and P.R. Taylor, etc.
12. [12] M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.C. 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. Nanyakkara, 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, J.A. Pople, Gaussian 94, Revision B. 3, Gaussian, Inc., Pittsburgh, PA, 1995.
13. [13] H.J. Werner, P.J. Knowles, J. Chem. Phys. 82 (1985) 5053.
14. [14] P.J. Knowles, H.J. Werner, Chem. Phys. Lett. 115 (1985) 259.
15. [15] H.J. Werner, P.J. Knowles, J. Chem, Phys. 89 (1988) 5803.
16. [16] P.J. Knowles, H.J. Werner, Chem. Phys. Lett. 145 (1988) 514.
17. [17] K. Raghavachari, G.W. Trucks, J.A. Pople, M. Head-Gordon, Chem. Phys. Lett. 157 (1989) 479.
18. [18] E.R. Davidson, in: R. Daudel, B. Pullman (Eds.), The World of Quantum Chemistry, Reidel, Dordrecht, 1974; S.R. Langhoff, E.R. Davidson, Int. J. Quantum Chem. 8 (1974) 61.
19. [18] E.R. Davidson, in: R. Daudel, B. Pullman (Eds.), The World of Quantum Chemistry, Reidel, Dordrecht, 1974; S.R. Langhoff, E.R. Davidson, Int. J. Quantum Chem. 8 (1974) 61.
20. [19] B. Coquart, Can. J. Phys 63 (1985) 1362.
21. [20] J. Tang, S. Saito, J. Chem. Phys. 105 (1996) 8020.
22. [21] G. Herzberg, Molecular Spectra and Molecular Structure: Electronic Spectra of Polyatomic Molecules, vol. III, Van Nostrand Reinhold, New York, 1996.
23. [22] W. Koch, G. Frenking. J. Phys. Chem. 91 (1987) 49.
24. [23] D. Yu, A. Rauk, D.A. Armstrong, J. Phys. Chem. 96 (1992) 6031.