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

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  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).

2008 (1)

Q. Hou, Y. Zhang, and T. Zhang, Acta Opt. Sin. (in Chinese) (to be published) (2008).

2006 (2)

F. Zhang, Z. Deng, J. Yan, and Z. Zhang, Acta Opt. Sin. (in Chinese) 8, 1203 (2006).

F. Leung, S. A. Cooke, and M. C. L. Gerry, J. Mol. Spectrosc. 238, 36 (2006).

2005 (2)

Chuan-Lu Yang, Feng Gao, Xiao-Yan Zhang, and Ke-Li Han, J. Chem. Phys. 123, 204308 (2005).

D. Shi, Y. Liu, J. Sun, Z. Zhu, and X. Yang, Chin. Opt. Lett. 3, 683 (2005).

2004 (1)

Chuan-Lu Yang, Xin Zhang, and Ke-Li Han, J. Mol. Struct. (THEOCHEM) 676, 209 (2004).

2003 (3)

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).

Chuan-Lu Yang, Yu-Jun Huang, Xin Zhang, and Ke-Li Han, J. Mol. Struct. (THEOCHEM) 625, 289 (2003).

F. Gao, C. Yang, and Y. Dong, Chin. Opt. Lett. 5, 187 (2003).

1996 (1)

A. K. Wilson, T. van Mourik, and T. H. Dunning Jr., J. Mol. Struct. (THEOCHEM) 388, 339 (1996).

1994 (1)

K. A. Peterson, D. E. Woon, and T. H. Dunning Jr., J. Chem. Phys. 100, 7410 (1994).

1993 (1)

D. E. Woon and T. H. Dunning Jr., J. Chem. Phys. 98, 1358 (1993).

1992 (2)

R. A. Kendall, T. H. Dunning Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).

M. Toscano and N. Russo, Z. Phys. D: At., Mol. Clusters 22, 683 (1992).

1989 (1)

T. H. Dunning Jr., J. Chem. Phys. 90, 1007 (1989).

1988 (2)

H. J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988).

P. J. Knowles and H. J. Werner, Chem. Phys. Lett. 145, 514 (1988).

1986 (1)

M. Rasanen, L. A. Heimbrook, G. P. Schwartz, and V. E. Bondybey, J. Chem. Phys. 85, 86 (1986).

1985 (2)

H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985).

P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259 (1985).

1982 (1)

N. Rajamanickam, U. D. Prahllad, and B. Narasimhamurthy, Spectrosc. Lett. 15, 557 (1982).

1974 (2)

K. A. Gingerich, D. L. Cocke, and J. Kordis, J. Phys. Chem. 78, 603 (1974).

J. N. Murrell and K. S. Sorbie, J. Chem. Soc. Faraday Trans. 2, 1552 (1974).

1970 (1)

L. Harding, W. E. Jones, and K. K. Yee, Can. J. Phys. 48, 2842 (1970).

1969 (1)

K. K. Yee and W. E. Jones, J. Chem. Soc. D 586, a (1969).

At., Z. Phys. D:

M. Toscano and N. Russo, Z. Phys. D: At., Mol. Clusters 22, 683 (1992).

Bondybey, V. E.

M. Rasanen, L. A. Heimbrook, G. P. Schwartz, and V. E. Bondybey, J. Chem. Phys. 85, 86 (1986).

Cocke, D. L.

K. A. Gingerich, D. L. Cocke, and J. Kordis, J. Phys. Chem. 78, 603 (1974).

Cooke, S. A.

F. Leung, S. A. Cooke, and M. C. L. Gerry, J. Mol. Spectrosc. 238, 36 (2006).

Cossi, M.

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).

Deng, Z.

F. Zhang, Z. Deng, J. Yan, and Z. Zhang, Acta Opt. Sin. (in Chinese) 8, 1203 (2006).

Dong, Y.

Gao, F.

Gao, Feng

Chuan-Lu Yang, Feng Gao, Xiao-Yan Zhang, and Ke-Li Han, J. Chem. Phys. 123, 204308 (2005).

Gerry, M. C. L.

F. Leung, S. A. Cooke, and M. C. L. Gerry, J. Mol. Spectrosc. 238, 36 (2006).

Gingerich, K. A.

K. A. Gingerich, D. L. Cocke, and J. Kordis, J. Phys. Chem. 78, 603 (1974).

Han, Ke-Li

Chuan-Lu Yang, Feng Gao, Xiao-Yan Zhang, and Ke-Li Han, J. Chem. Phys. 123, 204308 (2005).

Chuan-Lu Yang, Xin Zhang, and Ke-Li Han, J. Mol. Struct. (THEOCHEM) 676, 209 (2004).

Chuan-Lu Yang, Yu-Jun Huang, Xin Zhang, and Ke-Li Han, J. Mol. Struct. (THEOCHEM) 625, 289 (2003).

Harding, L.

L. Harding, W. E. Jones, and K. K. Yee, Can. J. Phys. 48, 2842 (1970).

Harrison, R. J.

R. A. Kendall, T. H. Dunning Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).

Heimbrook, L. A.

M. Rasanen, L. A. Heimbrook, G. P. Schwartz, and V. E. Bondybey, J. Chem. Phys. 85, 86 (1986).

Hou, Q.

Q. Hou, Y. Zhang, and T. Zhang, Acta Opt. Sin. (in Chinese) (to be published) (2008).

Huang, Yu-Jun

Chuan-Lu Yang, Yu-Jun Huang, Xin Zhang, and Ke-Li Han, J. Mol. Struct. (THEOCHEM) 625, 289 (2003).

Jones, W. E.

L. Harding, W. E. Jones, and K. K. Yee, Can. J. Phys. 48, 2842 (1970).

K. K. Yee and W. E. Jones, J. Chem. Soc. D 586, a (1969).

Jr., T. H. Dunning

A. K. Wilson, T. van Mourik, and T. H. Dunning Jr., J. Mol. Struct. (THEOCHEM) 388, 339 (1996).

K. A. Peterson, D. E. Woon, and T. H. Dunning Jr., J. Chem. Phys. 100, 7410 (1994).

D. E. Woon and T. H. Dunning Jr., J. Chem. Phys. 98, 1358 (1993).

R. A. Kendall, T. H. Dunning Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).

T. H. Dunning Jr., J. Chem. Phys. 90, 1007 (1989).

Karlstrom, G.

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).

Kendall, R. A.

R. A. Kendall, T. H. Dunning Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).

Knowles, P. J.

H. J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988).

P. J. Knowles and H. J. Werner, Chem. Phys. Lett. 145, 514 (1988).

P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259 (1985).

H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985).

Kordis, J.

K. A. Gingerich, D. L. Cocke, and J. Kordis, J. Phys. Chem. 78, 603 (1974).

Leung, F.

F. Leung, S. A. Cooke, and M. C. L. Gerry, J. Mol. Spectrosc. 238, 36 (2006).

Lindh, R.

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).

Liu, Y.

Malmqvist, P. A.

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).

Mourik, T. van

A. K. Wilson, T. van Mourik, and T. H. Dunning Jr., J. Mol. Struct. (THEOCHEM) 388, 339 (1996).

Murrell, J. N.

J. N. Murrell and K. S. Sorbie, J. Chem. Soc. Faraday Trans. 2, 1552 (1974).

Narasimhamurthy, B.

N. Rajamanickam, U. D. Prahllad, and B. Narasimhamurthy, Spectrosc. Lett. 15, 557 (1982).

Neogrady, P.

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).

Peterson, K. A.

K. A. Peterson, D. E. Woon, and T. H. Dunning Jr., J. Chem. Phys. 100, 7410 (1994).

Prahllad, U. D.

N. Rajamanickam, U. D. Prahllad, and B. Narasimhamurthy, Spectrosc. Lett. 15, 557 (1982).

Rajamanickam, N.

N. Rajamanickam, U. D. Prahllad, and B. Narasimhamurthy, Spectrosc. Lett. 15, 557 (1982).

Rasanen, M.

M. Rasanen, L. A. Heimbrook, G. P. Schwartz, and V. E. Bondybey, J. Chem. Phys. 85, 86 (1986).

Roos, B. O.

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).

Russo, M. Toscano and N.

M. Toscano and N. Russo, Z. Phys. D: At., Mol. Clusters 22, 683 (1992).

Ryde, U.

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).

Schimmelpfenning, B.

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).

Schwartz, G. P.

M. Rasanen, L. A. Heimbrook, G. P. Schwartz, and V. E. Bondybey, J. Chem. Phys. 85, 86 (1986).

Seijo, L.

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).

Shi, D.

Sorbie, K. S.

J. N. Murrell and K. S. Sorbie, J. Chem. Soc. Faraday Trans. 2, 1552 (1974).

Sun, J.

Veryazov, V.

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).

Werner, H. J.

P. J. Knowles and H. J. Werner, Chem. Phys. Lett. 145, 514 (1988).

H. J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988).

Werner, H.-J.

H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985).

P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259 (1985).

Widmark, P. O.

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).

Wilson, A. K.

A. K. Wilson, T. van Mourik, and T. H. Dunning Jr., J. Mol. Struct. (THEOCHEM) 388, 339 (1996).

Woon, D. E.

K. A. Peterson, D. E. Woon, and T. H. Dunning Jr., J. Chem. Phys. 100, 7410 (1994).

D. E. Woon and T. H. Dunning Jr., J. Chem. Phys. 98, 1358 (1993).

Yan, J.

F. Zhang, Z. Deng, J. Yan, and Z. Zhang, Acta Opt. Sin. (in Chinese) 8, 1203 (2006).

Yang, C.

Yang, Chuan-Lu

Chuan-Lu Yang, Feng Gao, Xiao-Yan Zhang, and Ke-Li Han, J. Chem. Phys. 123, 204308 (2005).

Chuan-Lu Yang, Xin Zhang, and Ke-Li Han, J. Mol. Struct. (THEOCHEM) 676, 209 (2004).

Chuan-Lu Yang, Yu-Jun Huang, Xin Zhang, and Ke-Li Han, J. Mol. Struct. (THEOCHEM) 625, 289 (2003).

Yang, X.

Yee, K. K.

L. Harding, W. E. Jones, and K. K. Yee, Can. J. Phys. 48, 2842 (1970).

K. K. Yee and W. E. Jones, J. Chem. Soc. D 586, a (1969).

Zhang, F.

F. Zhang, Z. Deng, J. Yan, and Z. Zhang, Acta Opt. Sin. (in Chinese) 8, 1203 (2006).

Zhang, T.

Q. Hou, Y. Zhang, and T. Zhang, Acta Opt. Sin. (in Chinese) (to be published) (2008).

Zhang, Xiao-Yan

Chuan-Lu Yang, Feng Gao, Xiao-Yan Zhang, and Ke-Li Han, J. Chem. Phys. 123, 204308 (2005).

Zhang, Xin

Chuan-Lu Yang, Xin Zhang, and Ke-Li Han, J. Mol. Struct. (THEOCHEM) 676, 209 (2004).

Chuan-Lu Yang, Yu-Jun Huang, Xin Zhang, and Ke-Li Han, J. Mol. Struct. (THEOCHEM) 625, 289 (2003).

Zhang, Y.

Q. Hou, Y. Zhang, and T. Zhang, Acta Opt. Sin. (in Chinese) (to be published) (2008).

Zhang, Z.

F. Zhang, Z. Deng, J. Yan, and Z. Zhang, Acta Opt. Sin. (in Chinese) 8, 1203 (2006).

Zhu, Z.

Acta Opt. Sin. (in Chinese) (1)

F. Zhang, Z. Deng, J. Yan, and Z. Zhang, Acta Opt. Sin. (in Chinese) 8, 1203 (2006).

Acta Opt. Sin. (in Chinese)(to be published) (1)

Q. Hou, Y. Zhang, and T. Zhang, Acta Opt. Sin. (in Chinese) (to be published) (2008).

Can. J. Phys. (1)

L. Harding, W. E. Jones, and K. K. Yee, Can. J. Phys. 48, 2842 (1970).

Chem. Phys. Lett. (2)

P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259 (1985).

P. J. Knowles and H. J. Werner, Chem. Phys. Lett. 145, 514 (1988).

Chin. Opt. Lett. (2)

Comp. Mater. Sci. (1)

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).

J. Chem. Phys. (8)

H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985).

Chuan-Lu Yang, Feng Gao, Xiao-Yan Zhang, and Ke-Li Han, J. Chem. Phys. 123, 204308 (2005).

D. E. Woon and T. H. Dunning Jr., J. Chem. Phys. 98, 1358 (1993).

R. A. Kendall, T. H. Dunning Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).

T. H. Dunning Jr., J. Chem. Phys. 90, 1007 (1989).

K. A. Peterson, D. E. Woon, and T. H. Dunning Jr., J. Chem. Phys. 100, 7410 (1994).

H. J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988).

M. Rasanen, L. A. Heimbrook, G. P. Schwartz, and V. E. Bondybey, J. Chem. Phys. 85, 86 (1986).

J. Chem. Soc. D (1)

K. K. Yee and W. E. Jones, J. Chem. Soc. D 586, a (1969).

J. Chem. Soc. Faraday Trans. (1)

J. N. Murrell and K. S. Sorbie, J. Chem. Soc. Faraday Trans. 2, 1552 (1974).

J. Mol. Spectrosc. (1)

F. Leung, S. A. Cooke, and M. C. L. Gerry, J. Mol. Spectrosc. 238, 36 (2006).

J. Mol. Struct. (THEOCHEM) (3)

A. K. Wilson, T. van Mourik, and T. H. Dunning Jr., J. Mol. Struct. (THEOCHEM) 388, 339 (1996).

Chuan-Lu Yang, Yu-Jun Huang, Xin Zhang, and Ke-Li Han, J. Mol. Struct. (THEOCHEM) 625, 289 (2003).

Chuan-Lu Yang, Xin Zhang, and Ke-Li Han, J. Mol. Struct. (THEOCHEM) 676, 209 (2004).

J. Phys. Chem. (1)

K. A. Gingerich, D. L. Cocke, and J. Kordis, J. Phys. Chem. 78, 603 (1974).

Mol. Clusters (1)

M. Toscano and N. Russo, Z. Phys. D: At., Mol. Clusters 22, 683 (1992).

Spectrosc. Lett. (1)

N. Rajamanickam, U. D. Prahllad, and B. Narasimhamurthy, Spectrosc. Lett. 15, 557 (1982).

Other (2)

MOLPRO is a package of ab initio programs designed by H.-J. Werner and P. J. Knowles.

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.

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