Abstract

Multi-reference configuration interaction is used to produce potential energy curves (PECs) for the excited B<sup>1</sup>Π state of KH molecule. To investigate the correlation effect of core-valence electrons, five schemes are employed which include the different correlated electrons and different active spaces. The PECs are fitted into analytical potential energy functions (APEFs). The spectroscopic parameters, ro-vibrational levels, and transition frequencies are determined based on the APEFs and compared with available experimental and theoretical data. The molecular properties for B<sup>1</sup>Π obtained in this letter, which are better than those available in literature, can be reproduced with calculations using the suitable correlated electrons and active space of orbitals.

© 2011 Chinese Optics Letters

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  2. M. Giroud and O. Nedelec, J. Chem. Phys. 73, 4151 (1980).
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  4. W. T. Zemke and W. C. Stwalley, Chem. Phys. Lett. 143, 84 (1988).
  5. G. H. Jeung, J. P. Daudey, and J. P. Malrieu, J. Phys. B: At. Mol. Phys. 16, 699 (1983).
  6. V. M. García, R. Caballol, and J. P. Malrieu, J. Chem. Phys. 109, 504 (1998).
  7. H. S. Lee, Y. S. Lee, and G.-H. Jeung, Chem. Phys. Lett. 325, 46 (2000).
  8. N. Khelifi, B. Oujia, and F. X. Gadea, J. Chem. Phys. 116, 2879 (2002).
  9. A. Y. Lee and W. T. Luh, J. Chem. Phys. 131, 164304 (2009).
  10. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988).
  11. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988).
  12. H. J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985).
  13. P. J. Knowles and H. J. Werner, Chem. Phys. Lett. 115, 259 (1985).
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  19. C. Yang, X. Zhang, Y. Huan, X. Zhang, and K. Han, J. Mol. Struct. (THEOCHEM) 625, 289 (2003).
  20. L. Zhang, C. Yang, and T. Ren, Mol. Phys. 106, 615 (2008).
  21. C. Yang, X. Zhang, and K. Han, J. Mol. Struct. (THEOCHEM) 678, 183 (2004).
  22. C. Yang, X. Zhang, and K. Han, J. Mol. Struct. (THEOCHEM) 676, 209 (2004).
  23. C. Yang, F. Gao, X. Zhang, and K. Han, J. Chem. Phys. 123, 204308 (2005).
  24. F. Gao, C. Yang, and T. Ren, J. Mol. Struct. (THEOCHEM) 758, 81 (2006).
  25. X. Tong, C. Yang, Y. An, M. Wang, X. Ma, and D. Wang, J. Chem. Phys. 131, 244304 (2009).
  26. H. Yang, H. Liu, J. Feng, Y. Liu, and Z. Zhu, J. Mol. Struct. (THEOCHEM) 945, 1 (2010).
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  28. A. Ross, B. Bussery, G. H. Jeung, M. C. Bacchus-Montabonel, and M. Aubert-Frécon, J. Chim. Phys. 84, 745 (1987).

2010

H. Yang, H. Liu, J. Feng, Y. Liu, and Z. Zhu, J. Mol. Struct. (THEOCHEM) 945, 1 (2010).

2009

X. Tong, C. Yang, Y. An, M. Wang, X. Ma, and D. Wang, J. Chem. Phys. 131, 244304 (2009).

A. Y. Lee and W. T. Luh, J. Chem. Phys. 131, 164304 (2009).

T. Su, C. Yang, X. Wang, F. Bai, and M. Wang, Chem. Phys. Lett. 467, 265 (2009).

2008

L. Zhang, C. Yang, and T. Ren, Mol. Phys. 106, 615 (2008).

2006

F. Gao, C. Yang, and T. Ren, J. Mol. Struct. (THEOCHEM) 758, 81 (2006).

2005

C. Yang, F. Gao, X. Zhang, and K. Han, J. Chem. Phys. 123, 204308 (2005).

I. S. Lim, P. Schwerdtfeger, B. Metz, and H. Stoll, J. Chem. Phys. 122, 104103 (2005).

2004

C. Yang, X. Zhang, and K. Han, J. Mol. Struct. (THEOCHEM) 678, 183 (2004).

C. Yang, X. Zhang, and K. Han, J. Mol. Struct. (THEOCHEM) 676, 209 (2004).

2003

C. Yang, X. Zhang, Y. Huan, X. Zhang, and K. Han, J. Mol. Struct. (THEOCHEM) 625, 289 (2003).

2002

N. Khelifi, B. Oujia, and F. X. Gadea, J. Chem. Phys. 116, 2879 (2002).

2000

H. S. Lee, Y. S. Lee, and G.-H. Jeung, Chem. Phys. Lett. 325, 46 (2000).

1998

V. M. García, R. Caballol, and J. P. Malrieu, J. Chem. Phys. 109, 504 (1998).

1989

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

1988

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).

W. T. Zemke and W. C. Stwalley, Chem. Phys. Lett. 143, 84 (1988).

1987

A. Ross, B. Bussery, G. H. Jeung, M. C. Bacchus-Montabonel, and M. Aubert-Frécon, J. Chim. Phys. 84, 745 (1987).

1986

K. Hussein, C. Effantin, J. d'Incan, J. Verges, and R. F. Barrow, Chem. Phys. Lett. 124, 105 (1986).

1985

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).

1983

G. H. Jeung, J. P. Daudey, and J. P. Malrieu, J. Phys. B: At. Mol. Phys. 16, 699 (1983).

1980

S. Yang, Y. K. Hsieh, K. K. Verma, and W. C. Stwalley, J. Mol. Spectrosc. 83, 304 (1980).

M. Giroud and O. Nedelec, J. Chem. Phys. 73, 4151 (1980).

1974

J. N. Murrell and K. S. Sorbie, J. Chem. Soc. Faraday Trans. 270, 1552 (1974).

An, Y.

X. Tong, C. Yang, Y. An, M. Wang, X. Ma, and D. Wang, J. Chem. Phys. 131, 244304 (2009).

Aubert-Frécon, M.

A. Ross, B. Bussery, G. H. Jeung, M. C. Bacchus-Montabonel, and M. Aubert-Frécon, J. Chim. Phys. 84, 745 (1987).

Bacchus-Montabonel, M. C.

A. Ross, B. Bussery, G. H. Jeung, M. C. Bacchus-Montabonel, and M. Aubert-Frécon, J. Chim. Phys. 84, 745 (1987).

Bai, F.

T. Su, C. Yang, X. Wang, F. Bai, and M. Wang, Chem. Phys. Lett. 467, 265 (2009).

Barrow, R. F.

K. Hussein, C. Effantin, J. d'Incan, J. Verges, and R. F. Barrow, Chem. Phys. Lett. 124, 105 (1986).

Bussery, B.

A. Ross, B. Bussery, G. H. Jeung, M. C. Bacchus-Montabonel, and M. Aubert-Frécon, J. Chim. Phys. 84, 745 (1987).

Caballol, R.

V. M. García, R. Caballol, and J. P. Malrieu, J. Chem. Phys. 109, 504 (1998).

Daudey, J. P.

G. H. Jeung, J. P. Daudey, and J. P. Malrieu, J. Phys. B: At. Mol. Phys. 16, 699 (1983).

d'Incan, J.

K. Hussein, C. Effantin, J. d'Incan, J. Verges, and R. F. Barrow, Chem. Phys. Lett. 124, 105 (1986).

Dunning, T. H.

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

Effantin, C.

K. Hussein, C. Effantin, J. d'Incan, J. Verges, and R. F. Barrow, Chem. Phys. Lett. 124, 105 (1986).

Feng, J.

H. Yang, H. Liu, J. Feng, Y. Liu, and Z. Zhu, J. Mol. Struct. (THEOCHEM) 945, 1 (2010).

Gadea, F. X.

N. Khelifi, B. Oujia, and F. X. Gadea, J. Chem. Phys. 116, 2879 (2002).

Gao, F.

F. Gao, C. Yang, and T. Ren, J. Mol. Struct. (THEOCHEM) 758, 81 (2006).

C. Yang, F. Gao, X. Zhang, and K. Han, J. Chem. Phys. 123, 204308 (2005).

García, V. M.

V. M. García, R. Caballol, and J. P. Malrieu, J. Chem. Phys. 109, 504 (1998).

Giroud, M.

M. Giroud and O. Nedelec, J. Chem. Phys. 73, 4151 (1980).

Han, K.

C. Yang, F. Gao, X. Zhang, and K. Han, J. Chem. Phys. 123, 204308 (2005).

C. Yang, X. Zhang, and K. Han, J. Mol. Struct. (THEOCHEM) 678, 183 (2004).

C. Yang, X. Zhang, and K. Han, J. Mol. Struct. (THEOCHEM) 676, 209 (2004).

C. Yang, X. Zhang, Y. Huan, X. Zhang, and K. Han, J. Mol. Struct. (THEOCHEM) 625, 289 (2003).

Hsieh, Y. K.

S. Yang, Y. K. Hsieh, K. K. Verma, and W. C. Stwalley, J. Mol. Spectrosc. 83, 304 (1980).

Huan, Y.

C. Yang, X. Zhang, Y. Huan, X. Zhang, and K. Han, J. Mol. Struct. (THEOCHEM) 625, 289 (2003).

Hussein, K.

K. Hussein, C. Effantin, J. d'Incan, J. Verges, and R. F. Barrow, Chem. Phys. Lett. 124, 105 (1986).

Jeung, G. H.

A. Ross, B. Bussery, G. H. Jeung, M. C. Bacchus-Montabonel, and M. Aubert-Frécon, J. Chim. Phys. 84, 745 (1987).

G. H. Jeung, J. P. Daudey, and J. P. Malrieu, J. Phys. B: At. Mol. Phys. 16, 699 (1983).

Jeung, G.-H.

H. S. Lee, Y. S. Lee, and G.-H. Jeung, Chem. Phys. Lett. 325, 46 (2000).

Khelifi, N.

N. Khelifi, B. Oujia, and F. X. Gadea, J. Chem. Phys. 116, 2879 (2002).

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).

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).

Lee, A. Y.

A. Y. Lee and W. T. Luh, J. Chem. Phys. 131, 164304 (2009).

Lee, H. S.

H. S. Lee, Y. S. Lee, and G.-H. Jeung, Chem. Phys. Lett. 325, 46 (2000).

Lee, Y. S.

H. S. Lee, Y. S. Lee, and G.-H. Jeung, Chem. Phys. Lett. 325, 46 (2000).

Lim, I. S.

I. S. Lim, P. Schwerdtfeger, B. Metz, and H. Stoll, J. Chem. Phys. 122, 104103 (2005).

Liu, H.

H. Yang, H. Liu, J. Feng, Y. Liu, and Z. Zhu, J. Mol. Struct. (THEOCHEM) 945, 1 (2010).

Liu, Y.

H. Yang, H. Liu, J. Feng, Y. Liu, and Z. Zhu, J. Mol. Struct. (THEOCHEM) 945, 1 (2010).

Luh, W. T.

A. Y. Lee and W. T. Luh, J. Chem. Phys. 131, 164304 (2009).

Ma, X.

X. Tong, C. Yang, Y. An, M. Wang, X. Ma, and D. Wang, J. Chem. Phys. 131, 244304 (2009).

Malrieu, J. P.

V. M. García, R. Caballol, and J. P. Malrieu, J. Chem. Phys. 109, 504 (1998).

G. H. Jeung, J. P. Daudey, and J. P. Malrieu, J. Phys. B: At. Mol. Phys. 16, 699 (1983).

Metz, B.

I. S. Lim, P. Schwerdtfeger, B. Metz, and H. Stoll, J. Chem. Phys. 122, 104103 (2005).

Murrell, J. N.

J. N. Murrell and K. S. Sorbie, J. Chem. Soc. Faraday Trans. 270, 1552 (1974).

Nedelec, O.

M. Giroud and O. Nedelec, J. Chem. Phys. 73, 4151 (1980).

Oujia, B.

N. Khelifi, B. Oujia, and F. X. Gadea, J. Chem. Phys. 116, 2879 (2002).

Ren, T.

L. Zhang, C. Yang, and T. Ren, Mol. Phys. 106, 615 (2008).

F. Gao, C. Yang, and T. Ren, J. Mol. Struct. (THEOCHEM) 758, 81 (2006).

Ross, A.

A. Ross, B. Bussery, G. H. Jeung, M. C. Bacchus-Montabonel, and M. Aubert-Frécon, J. Chim. Phys. 84, 745 (1987).

Schwerdtfeger, P.

I. S. Lim, P. Schwerdtfeger, B. Metz, and H. Stoll, J. Chem. Phys. 122, 104103 (2005).

Sorbie, K. S.

J. N. Murrell and K. S. Sorbie, J. Chem. Soc. Faraday Trans. 270, 1552 (1974).

Stoll, H.

I. S. Lim, P. Schwerdtfeger, B. Metz, and H. Stoll, J. Chem. Phys. 122, 104103 (2005).

Stwalley, W. C.

W. T. Zemke and W. C. Stwalley, Chem. Phys. Lett. 143, 84 (1988).

S. Yang, Y. K. Hsieh, K. K. Verma, and W. C. Stwalley, J. Mol. Spectrosc. 83, 304 (1980).

Su, T.

T. Su, C. Yang, X. Wang, F. Bai, and M. Wang, Chem. Phys. Lett. 467, 265 (2009).

Tong, X.

X. Tong, C. Yang, Y. An, M. Wang, X. Ma, and D. Wang, J. Chem. Phys. 131, 244304 (2009).

Verges, J.

K. Hussein, C. Effantin, J. d'Incan, J. Verges, and R. F. Barrow, Chem. Phys. Lett. 124, 105 (1986).

Verma, K. K.

S. Yang, Y. K. Hsieh, K. K. Verma, and W. C. Stwalley, J. Mol. Spectrosc. 83, 304 (1980).

Wang, D.

X. Tong, C. Yang, Y. An, M. Wang, X. Ma, and D. Wang, J. Chem. Phys. 131, 244304 (2009).

Wang, M.

X. Tong, C. Yang, Y. An, M. Wang, X. Ma, and D. Wang, J. Chem. Phys. 131, 244304 (2009).

T. Su, C. Yang, X. Wang, F. Bai, and M. Wang, Chem. Phys. Lett. 467, 265 (2009).

Wang, X.

T. Su, C. Yang, X. Wang, F. Bai, and M. Wang, Chem. Phys. Lett. 467, 265 (2009).

Werner, H. J.

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).

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).

Yang, C.

X. Tong, C. Yang, Y. An, M. Wang, X. Ma, and D. Wang, J. Chem. Phys. 131, 244304 (2009).

T. Su, C. Yang, X. Wang, F. Bai, and M. Wang, Chem. Phys. Lett. 467, 265 (2009).

L. Zhang, C. Yang, and T. Ren, Mol. Phys. 106, 615 (2008).

F. Gao, C. Yang, and T. Ren, J. Mol. Struct. (THEOCHEM) 758, 81 (2006).

C. Yang, F. Gao, X. Zhang, and K. Han, J. Chem. Phys. 123, 204308 (2005).

C. Yang, X. Zhang, and K. Han, J. Mol. Struct. (THEOCHEM) 676, 209 (2004).

C. Yang, X. Zhang, and K. Han, J. Mol. Struct. (THEOCHEM) 678, 183 (2004).

C. Yang, X. Zhang, Y. Huan, X. Zhang, and K. Han, J. Mol. Struct. (THEOCHEM) 625, 289 (2003).

Yang, H.

H. Yang, H. Liu, J. Feng, Y. Liu, and Z. Zhu, J. Mol. Struct. (THEOCHEM) 945, 1 (2010).

Yang, S.

S. Yang, Y. K. Hsieh, K. K. Verma, and W. C. Stwalley, J. Mol. Spectrosc. 83, 304 (1980).

Zemke, W. T.

W. T. Zemke and W. C. Stwalley, Chem. Phys. Lett. 143, 84 (1988).

Zhang, L.

L. Zhang, C. Yang, and T. Ren, Mol. Phys. 106, 615 (2008).

Zhang, X.

C. Yang, F. Gao, X. Zhang, and K. Han, J. Chem. Phys. 123, 204308 (2005).

C. Yang, X. Zhang, and K. Han, J. Mol. Struct. (THEOCHEM) 678, 183 (2004).

C. Yang, X. Zhang, and K. Han, J. Mol. Struct. (THEOCHEM) 676, 209 (2004).

C. Yang, X. Zhang, Y. Huan, X. Zhang, and K. Han, J. Mol. Struct. (THEOCHEM) 625, 289 (2003).

C. Yang, X. Zhang, Y. Huan, X. Zhang, and K. Han, J. Mol. Struct. (THEOCHEM) 625, 289 (2003).

Zhu, Z.

H. Yang, H. Liu, J. Feng, Y. Liu, and Z. Zhu, J. Mol. Struct. (THEOCHEM) 945, 1 (2010).

Chem. Phys. Lett.

K. Hussein, C. Effantin, J. d'Incan, J. Verges, and R. F. Barrow, Chem. Phys. Lett. 124, 105 (1986).

W. T. Zemke and W. C. Stwalley, Chem. Phys. Lett. 143, 84 (1988).

H. S. Lee, Y. S. Lee, and G.-H. Jeung, Chem. Phys. Lett. 325, 46 (2000).

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).

T. Su, C. Yang, X. Wang, F. Bai, and M. Wang, Chem. Phys. Lett. 467, 265 (2009).

J. Chem. Phys.

C. Yang, F. Gao, X. Zhang, and K. Han, J. Chem. Phys. 123, 204308 (2005).

X. Tong, C. Yang, Y. An, M. Wang, X. Ma, and D. Wang, J. Chem. Phys. 131, 244304 (2009).

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

V. M. García, R. Caballol, and J. P. Malrieu, J. Chem. Phys. 109, 504 (1998).

I. S. Lim, P. Schwerdtfeger, B. Metz, and H. Stoll, J. Chem. Phys. 122, 104103 (2005).

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

N. Khelifi, B. Oujia, and F. X. Gadea, J. Chem. Phys. 116, 2879 (2002).

A. Y. Lee and W. T. Luh, J. Chem. Phys. 131, 164304 (2009).

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

M. Giroud and O. Nedelec, J. Chem. Phys. 73, 4151 (1980).

J. Chem. Soc. Faraday Trans.

J. N. Murrell and K. S. Sorbie, J. Chem. Soc. Faraday Trans. 270, 1552 (1974).

J. Chim. Phys.

A. Ross, B. Bussery, G. H. Jeung, M. C. Bacchus-Montabonel, and M. Aubert-Frécon, J. Chim. Phys. 84, 745 (1987).

J. Mol. Spectrosc.

S. Yang, Y. K. Hsieh, K. K. Verma, and W. C. Stwalley, J. Mol. Spectrosc. 83, 304 (1980).

J. Mol. Struct. (THEOCHEM)

H. Yang, H. Liu, J. Feng, Y. Liu, and Z. Zhu, J. Mol. Struct. (THEOCHEM) 945, 1 (2010).

F. Gao, C. Yang, and T. Ren, J. Mol. Struct. (THEOCHEM) 758, 81 (2006).

C. Yang, X. Zhang, Y. Huan, X. Zhang, and K. Han, J. Mol. Struct. (THEOCHEM) 625, 289 (2003).

C. Yang, X. Zhang, and K. Han, J. Mol. Struct. (THEOCHEM) 678, 183 (2004).

C. Yang, X. Zhang, and K. Han, J. Mol. Struct. (THEOCHEM) 676, 209 (2004).

J. Phys. B: At. Mol. Phys.

G. H. Jeung, J. P. Daudey, and J. P. Malrieu, J. Phys. B: At. Mol. Phys. 16, 699 (1983).

Mol. Phys.

L. Zhang, C. Yang, and T. Ren, Mol. Phys. 106, 615 (2008).

Other

R. J. Le Roy, Chemical Physics Research Report No. CP-555R, (University of Waterloo, 1996).

H. J. Werner, P. J. Knowles, R. Lindh, F. R. Manby, and M. Schütz, "A package of ab initio programs", http://www.molpro.net (MOLPRO, version January, 2009).

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