CASPT2 study on the low-lying electronic states of the p - C6 H4 F2+ and p - C6 H4 Cl2+ ions

Journal of Molecular Structure: THEOCHEM

Volumn 822, Issue 1-3, 2007, Pages 48-56

  Yu, Shu Yuan ^a   Huang, Ming Bao ^a  

^a UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

Author keywords

Electronic states; Multiconfiguration second order perturbation theory

Indexed keywords

EID: 34848885513     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2007.07.016     Document Type: Article

References (30)

1. Bieri G., Asbrink L., and Niessen W.V. J. Electron Spectr. Relat. Phenomena 23 (1981) 281
2. Maier J.P., and Marthaler O. Chem. Phys. 32 (1978) 419
3. Szczepanski J., Personette W., Pellow R., Chandrasekhar T.M., Roser D., Cory M., Zerner M., and Vala M. J. Chem. Phys. 96 (1992) 35
4. Sekreta E., Viswanathan K.S., and Reilly J.P. J. Chem. Phys. 90 (1989) 5349
5. Tsuchiya Y., Fujii M., and Ito M. Chem. Phys. Lett. 168 (1990) 173
6. Fujii M., Tsuchiya Y., and Ito M. J. Mol. Struct. 249 (1991) 55
7. Tsuchiya Y., Takazawa K., Fujii M., and Ito M. J. Phys.Chem. 96 (1992) 99
8. Olesik S., Baer T., and Morrow J.C. J. Phys. Chem. 90 (1986) 3563
9. Sasaki T., and Mikami N. Chem. Phys. Lett. 209 (1993) 379
10. Kwon C.H., Kim H.L., and Kim M.S. J. Chem. Phys. 118 (2003) 6327
11. Roos B.O. In: Lawley K.P. (Ed). Ab Initio Methods in Quantum Chemistry, Part 2 (1987), Wiley, New York
12. Andersson F., Malmqvist P.A., Roos B.O., Sadley A.J., and Wolinski K. J. Phys. Chem. 94 (1990) 5483
13. Andersson F., Malmqvist P.A., and Roos B.O. J. Chem. Phys. 96 (1992) 1218
14. Hohenberg P., and Kohn W. Phys. Rev. B 136 (1964) 864
15. Kohn W., and Sham L.J. Phys. Rev. A 140 (1965) 1133
16. Becke A.D. J. Chem. Phys. 98 (1993) 5648
17. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
18. K. Andersson et al., MOLCAS (version 5.4), University of Lund, Sweden, 2002.
19. K. Andersson et al., MOLCAS (version 6.2), University of Lund, Sweden, 2005.
20. Almlof J., and Taylor P.R. J. Chem. Phys. 86 (1987) 4070
21. Widmark P.-O., Malmqvist P.-A., and Roos B.O. Theor. Chim. Acta. 77 (1990) 291
22. Widmark P.-O., Persson B.-J., and Roos B.O. Theor. Chim. Acta. 79 (1991) 419
23. Hehre W.J., Radom L., Schleyer P.V.R., and Pople J.A. Ab Initio Molecular Orbital Theory (1986), Wiley, New York
24. AUSSIAN 03, Gaussian, Inc. Pittsburgh, PA, 2003.
25. Domenicano A., Schultz G., and Hargittai I. J. Mol. Struct. 78 (1982) 97
26. Dunning Jr. T.H. J. Chem. Phys. 90 (1989) 1007
27. Woon D.E., and Dunning Jr. T.H. J. Chem. Phys. 98 (1993) 1358
28. Xi H.-W., and Huang M.-B. Chem. Phys. Lett. 430 (2006) 227
29. Cradock S., Liescheski P.B., and Rankin D.W.H. J. Magn. Reson. 91 (1991) 316
30. Yu S.-Y., and Huang M.-B. Chem. Phys. 328 (2006) 291