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Chinese Optics Letters

Chinese Optics Letters

| PUBLISHED MONTHLY BY CHINESE LASER PRESS AND DISTRIBUTED BY OSA

  • Vol. 6, Iss. 5 — May. 1, 2008
  • pp: 313–316

Ab initio multi-reference configuration interaction of the low-lying states of the AsP molecule

Ling Zhang, Chuanlu Yang, Tingqi Ren, and Meishan Wang  »View Author Affiliations


Chinese Optics Letters, Vol. 6, Issue 5, pp. 313-316 (2008)


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Abstract

Nine low-lying electronic states of the AsP molecule, including Σ+, Π, and Δ symmetries with singlet, triplet, and quintet spin multiplicities, are studied using multi-reference configuration interaction method. The potential energy curves and the spectroscopic constants of these nine states are determined, and compared with the experimental observed data as well as other theoretical works available at present. Three quintet states are reported for the first time. Furthermore, the analytical potential energy functions of these states are fitted using Murrell-Sorbie function and least square fitting method.

© 2008 Chinese Optics Letters

OCIS Codes
(020.0020) Atomic and molecular physics : Atomic and molecular physics
(300.6210) Spectroscopy : Spectroscopy, atomic
(300.6360) Spectroscopy : Spectroscopy, laser
(300.6390) Spectroscopy : Spectroscopy, molecular

Citation
Ling Zhang, Chuanlu Yang, Tingqi Ren, and Meishan Wang, "Ab initio multi-reference configuration interaction of the low-lying states of the AsP molecule," Chin. Opt. Lett. 6, 313-316 (2008)
http://www.opticsinfobase.org/col/abstract.cfm?URI=col-6-5-313


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References

  1. Chuan-Lu Yang, Feng Gao, Xiao-Yan Zhang, and Ke-Li Han, J. Chem. Phys. 123, 204308 (2005).
  2. Chuan-Lu Yang, Xin Zhang, and Ke-Li Han, J. Mol. Struct. (THEOCHEM) 676, 209 (2004).
  3. F. Gao, C. Yang, and Y. Dong, Chin. Opt. Lett. 5, 187 (2003).
  4. D. Shi, Y. Liu, J. Sun, Z. Zhu, and X. Yang, Chin. Opt. Lett. 3, 683 (2005).
  5. F. Zhang, Z. Deng, J. Yan, and Z. Zhang, Acta Opt. Sin. (in Chinese) 8, 1203 (2006).
  6. Q. Hou, Y. Zhang, and T. Zhang, Acta Opt. Sin. (in Chinese) (to be published) (2008).
  7. K. K. Yee and W. E. Jones, J. Chem. Soc. D 586, a (1969).
  8. L. Harding, W. E. Jones, and K. K. Yee, Can. J. Phys. 48, 2842 (1970).
  9. K. A. Gingerich, D. L. Cocke, and J. Kordis, J. Phys. Chem. 78, 603 (1974).
  10. N. Rajamanickam, U. D. Prahllad, and B. Narasimhamurthy, Spectrosc. Lett. 15, 557 (1982).
  11. M. Rasanen, L. A. Heimbrook, G. P. Schwartz, and V. E. Bondybey, J. Chem. Phys. 85, 86 (1986).
  12. F. Leung, S. A. Cooke, and M. C. L. Gerry, J. Mol. Spectrosc. 238, 36 (2006).
  13. M. Toscano and N. Russo, Z. Phys. D: At., Mol. Clusters 22, 683 (1992).
  14. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985).
  15. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259 (1985).
  16. H. J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988).
  17. P. J. Knowles and H. J. Werner, Chem. Phys. Lett. 145, 514 (1988).
  18. D. E. Woon and T. H. Dunning Jr., J. Chem. Phys. 98, 1358 (1993).
  19. R. A. Kendall, T. H. Dunning Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
  20. T. H. Dunning Jr., J. Chem. Phys. 90, 1007 (1989).
  21. K. A. Peterson, D. E. Woon, and T. H. Dunning Jr., J. Chem. Phys. 100, 7410 (1994).
  22. A. K. Wilson, T. van Mourik, and T. H. Dunning Jr., J. Mol. Struct. (THEOCHEM) 388, 339 (1996).
  23. MOLPRO is a package of ab initio programs designed by H.-J. Werner and P. J. Knowles.
  24. Dawning-4000A is a large parallel computer containing 134 CPUs (AMD Opteron 64-bit 1.8GHZ) in Ludong University. It is based on TURBO LINUX8.0 and implements with MOLPRO 2002, Gaussian 03, MOLCAS 5.0, and so on.
  25. G. Karlstrom, R. Lindh, P. A. Malmqvist, B. O. Roos, U. Ryde, V. Veryazov, P. O. Widmark, M. Cossi, B. Schimmelpfenning, P. Neogrady, and L. Seijo, Comp. Mater. Sci. 28, 222 (2003).
  26. Chuan-Lu Yang, Yu-Jun Huang, Xin Zhang, and Ke-Li Han, J. Mol. Struct. (THEOCHEM) 625, 289 (2003).
  27. J. N. Murrell and K. S. Sorbie, J. Chem. Soc. Faraday Trans. 2, 1552 (1974).

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