Abstract

The accurate dissociation energy and equilibrium geometry of the b3? state of 7LiH molecule is calculated using a symmetry-adapted-cluster configuration-interaction method in full active space. And the calculated results are 0.2580 eV and 0.1958 nm for the dissociation energy and equilibrium geometry, respectively. The whole potential energy curve for the b3? state is also calculated over the internuclear separation range from about 0.10 to 0.54 nm. The results are fitted by the Murrell-Sorbie function. It is found that the Murrell-Sorbie function form, which is mainly used to fit the ground-state potential energy function, is well suitable for the excited triplet b3? state. The vertical excitation energy from the ground state to the b3? state is calculated to be 4.233 eV. Based on the analytic potential energy function, the harmonic frequency of 610.88 cm^(-1) about this state is firstly estimated. Compared with other theoretical results, this work is the most complete effort to deal with the analytic potential energy function and the harmonic frequency of this state.

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  1. J. Weiner, V. S. Bagnato, S. Zilio, and P. S. Julienne, Rev. Mod. Phys. 71, 1 (1999).
  2. R. Cote, A. Dalgarno, Y. Sun, and R. G. Hulet, Phys. Rev. Lett. 74, 3581 (1995).
  3. R. Cote, M. J. Jamieson, Z.-C. Yan, N. Geum, G.-H. Jeung, and A. Dalgarno, Phys. Rev. Lett. 84, 2806 (2000).
  4. J. Sun, D. Shi, Z. Zhu, and Y. Liu, Chin. Opt. Lett. 1, 624 (2003).
  5. D. Shi, J. Sun, X. Yang, Z. Zhu, and Y. Liu, Chin. Opt. Lett. 3, 1 (2005).
  6. F. Dalfovo, S. Giorgini, L. P. Pitaevskii, and S. Stringari, Rev. Mod. Phys. 71, 463 (1999).
  7. A. Derevienko, R. Cote, A. Dalgarno, and G.-H. Jeung, Phys. Rev. A 64, 011404 (2001).
  8. D. G. Fried, T. C. Killian, L. Willmann, D. Landhuis, S. C. Moss, D. Kleppner, and T. J. Greytak, Phys. Rev. Lett. 81, 3811 (1998).
  9. C. C. Bradley, C. A. Sackett, J. J. Tollett, and R. G. Hulet, Phys. Rev. Lett. 75, 1687 (1995).
  10. J. A. Coxon and C. S. Dickinson, J. Chem. Phys. 121, 9378 (2004).
  11. Y.-L. Huang, W.-T. Luh, G.-H. Jeung, and F. X. Gadea, J. Chem. Phys. 113, 683 (2000).
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  13. P. J. Dagdigian, J. Chem. Phys. 73, 2049 (1980).
  14. K. K. Verma and W. C. Stwalley, J. Chem. Phys. 77, 2350 (1982).
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  16. Y. C. Chan, D. R. Harding, W. C. Stwalley, and C. R. Vidal, J. Chem. Phys. 85, 2436 (1986).
  17. J. J. Chen, W. T. Luh, and G. H. Jeung, J. Chem. Phys. 110, 4402 (1999).
  18. W. C. Lin, J. J. Chen, and W. T. Luh, J. Phys. Chem. A 101, 6709 (1997).
  19. A. Boutalib and F. X. Gadea, J. Chem. Phys. 97, 1144 (1992).
  20. X. C. Wang and K. F. Freed, J. Chem. Phys. 91, 3002 (1989).
  21. S. Ben-Shlomo and U. Kaldor, J. Chem. Phys. 89, 956 (1988).
  22. Z. Zhu and H. Yu, Molecular Structure and Potential Energy Function (in Chinese) (Science Press, Beijing, 1997) p.41, 43.
  23. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure. Vol.4, Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979) p.382.
  24. C. E. Moore, Atomic Energy Levels (US Governments Printing Office, Washington, 1971) p.9.
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  26. K. R. Way and W. C. Stwalley, J. Chem. Phys. 59, 5298 (1973).
  27. C. R. Vidal and W. C. Stwalley, J. Chem. Phys. 80, 2697 (1984).
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  29. A. Balkova, S. A. Kucharski, L. Meissner, and P. J. Bartlett, J. Chem. Phys. 95, 4311 (1991).

2005 (1)

2004 (1)

J. A. Coxon and C. S. Dickinson, J. Chem. Phys. 121, 9378 (2004).

2003 (1)

2001 (1)

A. Derevienko, R. Cote, A. Dalgarno, and G.-H. Jeung, Phys. Rev. A 64, 011404 (2001).

2000 (2)

Y.-L. Huang, W.-T. Luh, G.-H. Jeung, and F. X. Gadea, J. Chem. Phys. 113, 683 (2000).

R. Cote, M. J. Jamieson, Z.-C. Yan, N. Geum, G.-H. Jeung, and A. Dalgarno, Phys. Rev. Lett. 84, 2806 (2000).

1999 (3)

F. Dalfovo, S. Giorgini, L. P. Pitaevskii, and S. Stringari, Rev. Mod. Phys. 71, 463 (1999).

J. J. Chen, W. T. Luh, and G. H. Jeung, J. Chem. Phys. 110, 4402 (1999).

J. Weiner, V. S. Bagnato, S. Zilio, and P. S. Julienne, Rev. Mod. Phys. 71, 1 (1999).

1998 (1)

D. G. Fried, T. C. Killian, L. Willmann, D. Landhuis, S. C. Moss, D. Kleppner, and T. J. Greytak, Phys. Rev. Lett. 81, 3811 (1998).

1997 (1)

W. C. Lin, J. J. Chen, and W. T. Luh, J. Phys. Chem. A 101, 6709 (1997).

1995 (2)

R. Cote, A. Dalgarno, Y. Sun, and R. G. Hulet, Phys. Rev. Lett. 74, 3581 (1995).

C. C. Bradley, C. A. Sackett, J. J. Tollett, and R. G. Hulet, Phys. Rev. Lett. 75, 1687 (1995).

1992 (1)

A. Boutalib and F. X. Gadea, J. Chem. Phys. 97, 1144 (1992).

1991 (1)

A. Balkova, S. A. Kucharski, L. Meissner, and P. J. Bartlett, J. Chem. Phys. 95, 4311 (1991).

1989 (1)

X. C. Wang and K. F. Freed, J. Chem. Phys. 91, 3002 (1989).

1988 (1)

S. Ben-Shlomo and U. Kaldor, J. Chem. Phys. 89, 956 (1988).

1986 (1)

Y. C. Chan, D. R. Harding, W. C. Stwalley, and C. R. Vidal, J. Chem. Phys. 85, 2436 (1986).

1984 (1)

C. R. Vidal and W. C. Stwalley, J. Chem. Phys. 80, 2697 (1984).

1982 (1)

K. K. Verma and W. C. Stwalley, J. Chem. Phys. 77, 2350 (1982).

1981 (1)

G. Ennen, B. Fiedler, and Ch. Ottinger, J. Chem. Phys. 75, 59 (1981).

1980 (1)

P. J. Dagdigian, J. Chem. Phys. 73, 2049 (1980).

1976 (1)

P. H. Wine and L. A. Melton, J. Chem. Phys. 64, 2692 (1976).

1973 (1)

K. R. Way and W. C. Stwalley, J. Chem. Phys. 59, 5298 (1973).

Bagnato, V. S.

J. Weiner, V. S. Bagnato, S. Zilio, and P. S. Julienne, Rev. Mod. Phys. 71, 1 (1999).

Balkova, A.

A. Balkova, S. A. Kucharski, L. Meissner, and P. J. Bartlett, J. Chem. Phys. 95, 4311 (1991).

Bartlett, P. J.

A. Balkova, S. A. Kucharski, L. Meissner, and P. J. Bartlett, J. Chem. Phys. 95, 4311 (1991).

Ben-Shlomo, S.

S. Ben-Shlomo and U. Kaldor, J. Chem. Phys. 89, 956 (1988).

Boutalib, A.

A. Boutalib and F. X. Gadea, J. Chem. Phys. 97, 1144 (1992).

Bradley, C. C.

C. C. Bradley, C. A. Sackett, J. J. Tollett, and R. G. Hulet, Phys. Rev. Lett. 75, 1687 (1995).

Chan, Y. C.

Y. C. Chan, D. R. Harding, W. C. Stwalley, and C. R. Vidal, J. Chem. Phys. 85, 2436 (1986).

Chen, J. J.

J. J. Chen, W. T. Luh, and G. H. Jeung, J. Chem. Phys. 110, 4402 (1999).

W. C. Lin, J. J. Chen, and W. T. Luh, J. Phys. Chem. A 101, 6709 (1997).

Cote, R.

A. Derevienko, R. Cote, A. Dalgarno, and G.-H. Jeung, Phys. Rev. A 64, 011404 (2001).

R. Cote, M. J. Jamieson, Z.-C. Yan, N. Geum, G.-H. Jeung, and A. Dalgarno, Phys. Rev. Lett. 84, 2806 (2000).

R. Cote, A. Dalgarno, Y. Sun, and R. G. Hulet, Phys. Rev. Lett. 74, 3581 (1995).

Coxon, J. A.

J. A. Coxon and C. S. Dickinson, J. Chem. Phys. 121, 9378 (2004).

Dagdigian, P. J.

P. J. Dagdigian, J. Chem. Phys. 73, 2049 (1980).

Dalfovo, F.

F. Dalfovo, S. Giorgini, L. P. Pitaevskii, and S. Stringari, Rev. Mod. Phys. 71, 463 (1999).

Dalgarno, A.

A. Derevienko, R. Cote, A. Dalgarno, and G.-H. Jeung, Phys. Rev. A 64, 011404 (2001).

R. Cote, M. J. Jamieson, Z.-C. Yan, N. Geum, G.-H. Jeung, and A. Dalgarno, Phys. Rev. Lett. 84, 2806 (2000).

R. Cote, A. Dalgarno, Y. Sun, and R. G. Hulet, Phys. Rev. Lett. 74, 3581 (1995).

Derevienko, A.

A. Derevienko, R. Cote, A. Dalgarno, and G.-H. Jeung, Phys. Rev. A 64, 011404 (2001).

Dickinson, C. S.

J. A. Coxon and C. S. Dickinson, J. Chem. Phys. 121, 9378 (2004).

Ennen, G.

G. Ennen, B. Fiedler, and Ch. Ottinger, J. Chem. Phys. 75, 59 (1981).

Fiedler, B.

G. Ennen, B. Fiedler, and Ch. Ottinger, J. Chem. Phys. 75, 59 (1981).

Freed, K. F.

X. C. Wang and K. F. Freed, J. Chem. Phys. 91, 3002 (1989).

Fried, D. G.

D. G. Fried, T. C. Killian, L. Willmann, D. Landhuis, S. C. Moss, D. Kleppner, and T. J. Greytak, Phys. Rev. Lett. 81, 3811 (1998).

Gadea, F. X.

Y.-L. Huang, W.-T. Luh, G.-H. Jeung, and F. X. Gadea, J. Chem. Phys. 113, 683 (2000).

A. Boutalib and F. X. Gadea, J. Chem. Phys. 97, 1144 (1992).

Geum, N.

R. Cote, M. J. Jamieson, Z.-C. Yan, N. Geum, G.-H. Jeung, and A. Dalgarno, Phys. Rev. Lett. 84, 2806 (2000).

Giorgini, S.

F. Dalfovo, S. Giorgini, L. P. Pitaevskii, and S. Stringari, Rev. Mod. Phys. 71, 463 (1999).

Greytak, T. J.

D. G. Fried, T. C. Killian, L. Willmann, D. Landhuis, S. C. Moss, D. Kleppner, and T. J. Greytak, Phys. Rev. Lett. 81, 3811 (1998).

Harding, D. R.

Y. C. Chan, D. R. Harding, W. C. Stwalley, and C. R. Vidal, J. Chem. Phys. 85, 2436 (1986).

Huang, Y.-L.

Y.-L. Huang, W.-T. Luh, G.-H. Jeung, and F. X. Gadea, J. Chem. Phys. 113, 683 (2000).

Hulet, R. G.

C. C. Bradley, C. A. Sackett, J. J. Tollett, and R. G. Hulet, Phys. Rev. Lett. 75, 1687 (1995).

R. Cote, A. Dalgarno, Y. Sun, and R. G. Hulet, Phys. Rev. Lett. 74, 3581 (1995).

Jamieson, M. J.

R. Cote, M. J. Jamieson, Z.-C. Yan, N. Geum, G.-H. Jeung, and A. Dalgarno, Phys. Rev. Lett. 84, 2806 (2000).

Jeung, G. H.

J. J. Chen, W. T. Luh, and G. H. Jeung, J. Chem. Phys. 110, 4402 (1999).

Jeung, G.-H.

A. Derevienko, R. Cote, A. Dalgarno, and G.-H. Jeung, Phys. Rev. A 64, 011404 (2001).

Y.-L. Huang, W.-T. Luh, G.-H. Jeung, and F. X. Gadea, J. Chem. Phys. 113, 683 (2000).

R. Cote, M. J. Jamieson, Z.-C. Yan, N. Geum, G.-H. Jeung, and A. Dalgarno, Phys. Rev. Lett. 84, 2806 (2000).

Julienne, P. S.

J. Weiner, V. S. Bagnato, S. Zilio, and P. S. Julienne, Rev. Mod. Phys. 71, 1 (1999).

Kaldor, U.

S. Ben-Shlomo and U. Kaldor, J. Chem. Phys. 89, 956 (1988).

Killian, T. C.

D. G. Fried, T. C. Killian, L. Willmann, D. Landhuis, S. C. Moss, D. Kleppner, and T. J. Greytak, Phys. Rev. Lett. 81, 3811 (1998).

Kleppner, D.

D. G. Fried, T. C. Killian, L. Willmann, D. Landhuis, S. C. Moss, D. Kleppner, and T. J. Greytak, Phys. Rev. Lett. 81, 3811 (1998).

Kucharski, S. A.

A. Balkova, S. A. Kucharski, L. Meissner, and P. J. Bartlett, J. Chem. Phys. 95, 4311 (1991).

Landhuis, D.

D. G. Fried, T. C. Killian, L. Willmann, D. Landhuis, S. C. Moss, D. Kleppner, and T. J. Greytak, Phys. Rev. Lett. 81, 3811 (1998).

Lin, W. C.

W. C. Lin, J. J. Chen, and W. T. Luh, J. Phys. Chem. A 101, 6709 (1997).

Liu, Y.

Luh, W. T.

J. J. Chen, W. T. Luh, and G. H. Jeung, J. Chem. Phys. 110, 4402 (1999).

W. C. Lin, J. J. Chen, and W. T. Luh, J. Phys. Chem. A 101, 6709 (1997).

Luh, W.-T.

Y.-L. Huang, W.-T. Luh, G.-H. Jeung, and F. X. Gadea, J. Chem. Phys. 113, 683 (2000).

Meissner, L.

A. Balkova, S. A. Kucharski, L. Meissner, and P. J. Bartlett, J. Chem. Phys. 95, 4311 (1991).

Melton, L. A.

P. H. Wine and L. A. Melton, J. Chem. Phys. 64, 2692 (1976).

Moss, S. C.

D. G. Fried, T. C. Killian, L. Willmann, D. Landhuis, S. C. Moss, D. Kleppner, and T. J. Greytak, Phys. Rev. Lett. 81, 3811 (1998).

Ottinger, Ch.

G. Ennen, B. Fiedler, and Ch. Ottinger, J. Chem. Phys. 75, 59 (1981).

Pitaevskii, L. P.

F. Dalfovo, S. Giorgini, L. P. Pitaevskii, and S. Stringari, Rev. Mod. Phys. 71, 463 (1999).

Sackett, C. A.

C. C. Bradley, C. A. Sackett, J. J. Tollett, and R. G. Hulet, Phys. Rev. Lett. 75, 1687 (1995).

Shi, D.

Stringari, S.

F. Dalfovo, S. Giorgini, L. P. Pitaevskii, and S. Stringari, Rev. Mod. Phys. 71, 463 (1999).

Stwalley, W. C.

Y. C. Chan, D. R. Harding, W. C. Stwalley, and C. R. Vidal, J. Chem. Phys. 85, 2436 (1986).

C. R. Vidal and W. C. Stwalley, J. Chem. Phys. 80, 2697 (1984).

K. K. Verma and W. C. Stwalley, J. Chem. Phys. 77, 2350 (1982).

K. R. Way and W. C. Stwalley, J. Chem. Phys. 59, 5298 (1973).

Sun, J.

Sun, Y.

R. Cote, A. Dalgarno, Y. Sun, and R. G. Hulet, Phys. Rev. Lett. 74, 3581 (1995).

Tollett, J. J.

C. C. Bradley, C. A. Sackett, J. J. Tollett, and R. G. Hulet, Phys. Rev. Lett. 75, 1687 (1995).

Verma, K. K.

K. K. Verma and W. C. Stwalley, J. Chem. Phys. 77, 2350 (1982).

Vidal, C. R.

Y. C. Chan, D. R. Harding, W. C. Stwalley, and C. R. Vidal, J. Chem. Phys. 85, 2436 (1986).

C. R. Vidal and W. C. Stwalley, J. Chem. Phys. 80, 2697 (1984).

Wang, X. C.

X. C. Wang and K. F. Freed, J. Chem. Phys. 91, 3002 (1989).

Way, K. R.

K. R. Way and W. C. Stwalley, J. Chem. Phys. 59, 5298 (1973).

Weiner, J.

J. Weiner, V. S. Bagnato, S. Zilio, and P. S. Julienne, Rev. Mod. Phys. 71, 1 (1999).

Willmann, L.

D. G. Fried, T. C. Killian, L. Willmann, D. Landhuis, S. C. Moss, D. Kleppner, and T. J. Greytak, Phys. Rev. Lett. 81, 3811 (1998).

Wine, P. H.

P. H. Wine and L. A. Melton, J. Chem. Phys. 64, 2692 (1976).

Yan, Z.-C.

R. Cote, M. J. Jamieson, Z.-C. Yan, N. Geum, G.-H. Jeung, and A. Dalgarno, Phys. Rev. Lett. 84, 2806 (2000).

Yang, X.

Zhu, Z.

Zilio, S.

J. Weiner, V. S. Bagnato, S. Zilio, and P. S. Julienne, Rev. Mod. Phys. 71, 1 (1999).

Chin. Opt. Lett. (2)

J. Chem. Phys. (14)

A. Balkova, S. A. Kucharski, L. Meissner, and P. J. Bartlett, J. Chem. Phys. 95, 4311 (1991).

J. A. Coxon and C. S. Dickinson, J. Chem. Phys. 121, 9378 (2004).

Y.-L. Huang, W.-T. Luh, G.-H. Jeung, and F. X. Gadea, J. Chem. Phys. 113, 683 (2000).

P. H. Wine and L. A. Melton, J. Chem. Phys. 64, 2692 (1976).

P. J. Dagdigian, J. Chem. Phys. 73, 2049 (1980).

K. K. Verma and W. C. Stwalley, J. Chem. Phys. 77, 2350 (1982).

G. Ennen, B. Fiedler, and Ch. Ottinger, J. Chem. Phys. 75, 59 (1981).

Y. C. Chan, D. R. Harding, W. C. Stwalley, and C. R. Vidal, J. Chem. Phys. 85, 2436 (1986).

J. J. Chen, W. T. Luh, and G. H. Jeung, J. Chem. Phys. 110, 4402 (1999).

A. Boutalib and F. X. Gadea, J. Chem. Phys. 97, 1144 (1992).

X. C. Wang and K. F. Freed, J. Chem. Phys. 91, 3002 (1989).

S. Ben-Shlomo and U. Kaldor, J. Chem. Phys. 89, 956 (1988).

K. R. Way and W. C. Stwalley, J. Chem. Phys. 59, 5298 (1973).

C. R. Vidal and W. C. Stwalley, J. Chem. Phys. 80, 2697 (1984).

J. Phys. Chem. A (1)

W. C. Lin, J. J. Chen, and W. T. Luh, J. Phys. Chem. A 101, 6709 (1997).

Phys. Rev. A (1)

A. Derevienko, R. Cote, A. Dalgarno, and G.-H. Jeung, Phys. Rev. A 64, 011404 (2001).

Phys. Rev. Lett. (4)

D. G. Fried, T. C. Killian, L. Willmann, D. Landhuis, S. C. Moss, D. Kleppner, and T. J. Greytak, Phys. Rev. Lett. 81, 3811 (1998).

C. C. Bradley, C. A. Sackett, J. J. Tollett, and R. G. Hulet, Phys. Rev. Lett. 75, 1687 (1995).

R. Cote, A. Dalgarno, Y. Sun, and R. G. Hulet, Phys. Rev. Lett. 74, 3581 (1995).

R. Cote, M. J. Jamieson, Z.-C. Yan, N. Geum, G.-H. Jeung, and A. Dalgarno, Phys. Rev. Lett. 84, 2806 (2000).

Rev. Mod. Phys. (2)

J. Weiner, V. S. Bagnato, S. Zilio, and P. S. Julienne, Rev. Mod. Phys. 71, 1 (1999).

F. Dalfovo, S. Giorgini, L. P. Pitaevskii, and S. Stringari, Rev. Mod. Phys. 71, 463 (1999).

Other (5)

J. N. Murrell, S. Carter, S. C. Farantos, P. Huxley, and J. C. Varandas, Molecular Potential Energy Functions (John Wiley & Sons, New York 1984) p.9.

Z. Zhu and H. Yu, Molecular Structure and Potential Energy Function (in Chinese) (Science Press, Beijing, 1997) p.41, 43.

K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure. Vol.4, Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979) p.382.

C. E. Moore, Atomic Energy Levels (US Governments Printing Office, Washington, 1971) p.9.

M. J. Frisch, G. W. Trucks, and H. B. Schlegel, 2003 Gaussian 03 Revision A.1 (Gaussian Inc. Pittsburgh).

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