Ab initio coupled-cluster study of 2Π radicals in ground and excited states: Application to NCO and NCS

Journal of Molecular Structure

Volumn 410-411, Issue , 1997, Pages 305-309

  Szalay, Péter G ^a  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

Author keywords

Ab initio calculations; Excited states; NCO; NCS; Radicals

Indexed keywords

EID: 12644291184     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-2860(96)09625-1     Document Type: Conference Paper

References (35)

1. R.J. Bartlett, in R. Yarkony (Ed.), Modern Electronic Structure Theory, Vol. 2, World Scientific, New York, 1995.
2. B.O. Roos, in R. Yarkony (Ed.), Modern Electronic Structure Theory, Vol. 1, World Scientific, New York, 1995.
3. J.F. Stanton and R.J. Bartlett, J. Chem. Phys., 98 (1993) 7029.
4. D.C. Comeau and R.J. Bartlett, Chem. Phys. Lett., 207 (1993) 414.
5. J.F. Stanton, C.-M. Huang and P.G. Szalay, J. Chem. Phys., 101 (1994) 356.
6. J.F. Stanton and J. Gauss, J. Chem. Phys., 101 (1994) 3001.
7. P.G. Szalay, A.G. Császár and L. Nemes, J. Chem. Phys., 105 (1996) 1034.
8. M. Nooijen and J.G. Snijders, Int. J. Quantum Chem., 48 (1993) 15.
9. M. Nooijen and R.J. Bartlett, J. Chem. Phys., 102 (1995) 3692.
10. J.F. Stanton and J. Gauss, J. Chem. Phys., 101 (1994) 8938.
11. P.G. Szalay, G. Fogarasi and L. Nemes, Chem. Phys. Lett., 263 (1996) 91.
12. P.G. Szalay, J. Chem. Phys., 105 (1996) 2735.
13. J. Tang and S. Saito, J. Chem. Phys., 105 (1926) 8029.
14. J.F. Stanton, J. Gauss, J.D. Watts, W. Lauderdale and R.J. Bartlett, ACES II, Technical report, Quantum Theory Project, University of Florida, 1991.
15. R.J. Bartlett and J.F. Stanton, in K.B. Lipkowitz and D.B. Boyd (Eds.), Reviews in Computational Chemistry, Vol. V, VCH, New York, 1994.
16. T.H. Dunning, J. Chem. Phys., 55 (1971) 716.
17. T.H. Dunning, J. Chem. Phys., 55 (1971) 3958.
18. A. Schäfer, H. Horn and R. Ahlrichs, J. Chem. Phys., 97 (1992) 2571.
19. T.H. Dunning, J. Chem. Phys., 90 (1989) 1007.
20. R.A. Kendall, T.H. Dunning and R.J. Harrison, J. Chem. Phys., 96 (1992) 6796.
21. R. Renner, Z. Phys., 92 (1934) 172.
22. P.G. Szalay and J.P. Blaudeau, J. Chem. Phys., 106 (1997) 436.
23. P.G. Szalay, J.F. Stanton and R.J. Bartlett, Chem. Phys. Lett., 193 (1992) 573.
24. G. Herzberg, Molecular Spectra and Molecular Structure III, Electronic Spectra and Electronic Structure of Polyatomic Molecules, Van Nostrand, Princeton, 1966.
25. P.S.H. Bolman, J.M. Brown, A. Carrington, I. Kopp and D.A. Ramsay, Proc. R. Soc. Lond. Ser. A, 343 (1975) 17.
26. R.N. Dixon, M.J. Trenouth and C.M. Western, Mol. Phys., 60 (1987) 779.
27. P. Misra, C.W. Mathews and D.A. Ramsay, J. Mol. Spectr., 130 (1988) 419.
28. F.J. Northrup, M. Wu and T.J. Sears, J. Chem. Phys., 96 (1992) 7218.
29. D.E. Milligan and M.E. Jacox, J. Chem. Phys., 47 (1967) 5157.
30. S. Saito and T. Amano, J. Mol. Spectr., 34 (1970) 383.
31. A. Carrington, A.R.F.B. Howard and N.J.D. Lucas, Mol. Phys., 20 (1971) 961.
32. R.N. Dixon, Can. J. Phys., 38 (1960) 10.
33. D.R. Cyr, R.E. Continentti, R.B. Metz, D.L. Osborn and D.M. Neumark, J. Chem. Phys., 97 (1992) 4937.
34. F.J. Northrup and T.J. Sears, J. Chem. Phys., 91 (1989) 762.
35. F.J. Northrup and T.J. Sears, Mol. Phys., 71 (1990) 45.