Ab initio investigation of the ground X 2A′ [X 2A1] and low-lying excited electronic states of C2B

Journal of Molecular Structure: THEOCHEM

Volumn 944, Issue 1-3, 2010, Pages 53-60

  Jerosimić, Stanka V ^a   Senćanski, Milan V ^a   Radić Perić, Jelena B ^a  

^a UNIVERSITY OF BELGRADE   (Serbia)

Author keywords

Ab initio approaches; C2B; Symmetry breaking; The ground and excited states

Indexed keywords

EID: 76849095649     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2009.12.020     Document Type: Article

References (40)

1. Martin J.M.L., Taylor P.R., Yustein J.T., Burkholder T.R., and Andrews L. J. Chem. Phys. 99 (1993) 12-17
2. Knight Jr. L.B., Cobranchi S., Earl E., and McKinley A.J. J. Chem. Phys. 104 (1996) 4927-4936
3. Presilla-Marquez J.D., Larson C.W., Carrick P.G., and Rittby C.M.L. J. Chem. Phys. 105 (1996) 3398-3405
4. Wyss M., Grutter M., and Maier J.P. J. Phys. Chem. A 102 (1998) 9106-9108
5. Leonard C., Chambaud G., Rosmus P., Carter S., Handy N.C., Wyss M., and Maier J.P. J. Chem. Phys. 113 (2000) 5228-5234
6. Russ N.J., Crawford T.D., and Tschumper G.S. J. Chem. Phys. 120 (2004) 7298-7306
7. Li X., and Paldus J. J. Chem. Phys. 126 (2007) 224304.1-224304.7
8. Kalemos A., Dunning T.H., and Mavridis A. J. Chem. Phys. 120 (2004) 1813-1819
9. Halvick P. Chem. Phys. 340 (2007) 79-84
10. H.-J. Werner, P.J. Knowles, R. Lindh, F.R. Manby, M. Schutz, P. Celani, T. Korona, G. Rauhut, R.D. Amos, A. Bernhardsson, A. Berning, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, A.W. Lloyd, S.J. McNicholas, W. Meyer, M.E. Mura, A. Nicklass, P. Palmieri, R. Pitzer, U. Schumann, H. Stoll, A.J. Stone, R. Tarroni, T. Thorsteinsson, MOLPRO, version 2006.1: a package of ab initio programs. Available from: .
11. Watts J.D., Gauss J., and Bartlett R.J. J. Chem. Phys. 98 (1993) 8718-8733
12. Knowles P.J., Hampel C., and Werner H.-J. J. Chem. Phys. 99 (1993) 5219-5227
13. Erratum: J. Chem. Phys. 112 (2000) 3106-3107.
14. Ross B., Taylor P., and Siegbahn P.E.M. Chem. Phys. 48 (1980) 157-173
15. Werner H.-J., and Knowles P.J. J. Chem. Phys. 82 (1985) 5053-5063
16. Knowles P.J., and Werner H.-J. Chem. Phys. Lett. 115 (1985) 259-267
17. Werner H.-J. Mol. Phys. 89 (1996) 645-661
18. Celani P., and Werner H.-J. J. Chem. Phys. 112 (2000) 5546-5557
19. Werner H.-J., and Knowles P.J. J. Chem. Phys. 89 (1988) 5803-5814
20. Knowles P.J., and Werner H.-J. Chem. Phys. Lett. 145 (1988) 514-522
21. Knowles P.J., and Werner H.-J. Theor. Chim. Acta 84 (1992) 95-103
22. Becke A.D. J. Chem. Phys. 98 (1993) 5648-5652
23. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785-789
24. Lindh R. Theor. Chim. Acta 85 (1993) 423-440
25. Busch T., Esposti A.D., and Werner H.-J. J. Chem. Phys. 94 (1991) 6708-6715
26. Celani P., and Werner H.-J. J. Chem. Phys. 119 (2003) 5044-5057
27. Eckert F., Pulay P., and Werner H.-J. J. Comput. Chem. 18 (1997) 1473-1483
28. Rauhut G., El Azhary A., Eckert F., Schumann U., and Werner H.-J. Spectrochim. Acta A 55 (1999) 647-658
29. Dunning Jr. T.H. J. Chem. Phys. 90 (1989) 1007-1023
30. Kendall R.A., Dunning Jr. T.H., and Harrison R.J. J. Chem. Phys. 96 (1992) 6796-6806
31. Woon D.E., and Dunning Jr. T.H. J. Chem. Phys. 103 (1995) 4572-4585
32. Saeh J.C., and Stanton J.F. J. Chem. Phys. 111 (1999) 8275-8285
33. Stanton J.F. J. Chem. Phys. 115 (2001) 10382-10393
34. Paldus J., and Čižek J. Can. J. Chem. 63 (1985) 1803-1811
35. Davidson E.R., and Borden W.T. J. Phys. Chem. 87 (1983) 4783-4790
36. Helgaker T., Jorgensen P., and Olsen J. Molecular Electronic-Structure Theory (2000), Wiley, Chichester
37. Liu Y., Zou W., Bersuker I.B., and Boggs J.E. J. Chem. Phys. 130 (2009) 184305.1-184305.5
38. Bersuker I.B. Chem. Rev. 101 (2001) 1067-1114
39. Bersuker I.B., Balabanov N.B., Pekker D., and Boggs J.E. J. Chem. Phys. 117 (2002) 10478-10486
40. Garcia-Fernandez P., Bersuker I.B., and Boggs J.E. J. Phys. Chem. A 111 (2007) 10409-10415