An accurate determination of rovibrational spectra using the externally corrected coupled-cluster approaches: LiH ground state

Journal of Chemical Physics

Volumn 118, Issue 6, 2003, Pages 2470-2481

  Li, Xiangzhu ^a   Paldus, Josef ^a  

^a UNIVERSITY OF WATERLOO   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; CORRELATION METHODS; ELECTRON TRANSITIONS; EXTRAPOLATION; FREQUENCIES; GROUND STATE; MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; PHASE EQUILIBRIA; POTENTIAL ENERGY; SPECTROSCOPIC ANALYSIS;

CORRECTED COUPLED CLUSTER; ISOTOPOMERS; ROVIBRATIONAL SPECTRA; TRANSITION FREQUENCIES;

LITHIUM COMPOUNDS;

EID: 0037425934     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1535438     Document Type: Article

References (54)

1. W. C. Stwalley and W. T. Zemke, J. Phys. Chem. Ref. Data 22, 87 (1993).
2. M. Dulick, K. Q. Zhang, B. Guo, and P. F. Bernath, J. Mol. Spectrosc. 188, 14 (1998).
3. H. Partridge and S. R. Langhoff, J. Chem. Phys. 74, 2361 (1981).
4. B. Jönsson, B. O. Roos, P. R. Taylor, and P. E. M. Siegbahn, J. Chem. Phys. 74, 4566 (1981).
5. A. Boutalib and F. X. Gadéa, J. Chem. Phys. 97, 1144 (1992).
6. S.-Y. Liu, M. F. Daskalakis, and C. E. Dykstra, J. Chem. Phys. 85, 5877 (1986).
7. B. K. Lee, J. M. Stout, and C. E. Dykstra, J. Mol. Struct.: THEOCHEM 400, 57 (1997).
8. A. Balková, S. A. Kucharski, L. Meissner, and R. J. Bartlett, J. Chem. Phys. 95, 4311 (1991).
9. B. Jeziorski and H. J. Monkhorst, Phys. Rev. A 24, 1668 (1981).
10. J. Paldus and X. Li, Adv. Chem. Phys. 110, 1 (1999).
11. R. J. Bartlett, in Modern Electronic Structure Theory, Part I, edited by D. R. Yarkony (World Scientific, Singapore, 1995), pp. 1047-1131.
12. J. Paldus and J. Planelles, Theor. Chim. Acta 89, 13 (1994)
13. J. Planelles, J. Paldus, and X. Li, ibid. 89, 33 (1994)
14. J. Planelles, J. Paldus, and X. Li, Theor. Chim. Acta 89, 59 (1994).
15. L. Z. Stolarczyk, Chem. Phys. Lett. 217, 1 (1994).
16. G. Peris, J. Planelles, and J. Paldus, Int. J. Quantum Chem. 62, 137 (1997)
17. X. Li, G. Peris, J. Planelles, F. Rajadell, and J. Paldus, J. Chem. Phys. 107, 90 (1997)
18. G. Peris, F. Rajadell, X. Li, J. Planelles, and J. Paldus, Mol. Phys. 94, 235 (1998)
19. J. Planelles, G. Peris, and J. Paldus, Int. J. Quantum Chem. 77, 693 (2000).
20. X. Li and J. Paldus, J. Chem. Phys. 107, 6257 (1997)
21. X. Li and J. Paldus, J. Chem. Phys. 108, 637 (1998)
22. X. Li and J. Paldus, J. Chem. Phys. 110, 2844 (1999).
23. X. Li and J. Paldus, Mol. Phys. 98, 1185 (2000).
24. X. Li and J. Paldus, J. Chem. Phys. 113, 9966 (2000).
25. X. Li and J. Paldus, J. Chem. Phys. 115, 5759 (2001).
26. X. Li and J. Paldus, J. Chem. Phys. 115, 5774 (2001).
27. J. Paldus and X. Li, in Advances in Quantum Many-Body Theory, Vol. 5, Proceedings of the 11th Conference on Recent Progress in Many-Body Physics, edited by R. F. Bishop, T. Brandes, K. A. Gernoth, N. R. Walet, and Y. Xian (World Scientific, Singapore, 2002), pp. 393-404.
28. X. Li and J. Paldus, in Low-Lying Potential Energy Surfaces, edited by M. R. Hoffman and K. D. Dyal (American Chemical Society, Washington, D.C., 2000), pp. 10-30.
29. X. Li and J. Paldus, J. Chem. Phys. 117, 1941 (2002).
30. P. Piecuch and K. Kowalski, in Computational Chemistry: Reviews of Current Trends, Vol. 5, edited by J. Leszcynski (World Scientific, Singapore, 2000), pp. 1-104.
31. K. Kowalski and P. Piecuch, J. Chem. Phys. 113, 18 (2000).
32. K. Kowalski and P. Piecuch, J. Chem. Phys. 113, 5644 (2000).
33. K. Kowalski and P. Piecuch, Chem. Phys. Lett. 344, 165 (2001).
34. P. Piecuch, S. A. Kucharski, and K. Kowalski, Chem. Phys. Lett. 344, 176 (2001).
35. P. Piecuch, S. A. Kucharski, V. Špirko, and K. Kowalski, J. Chem. Phys. 115, 5796 (2001).
36. K. Kowalski and P. Piecuch, J. Mol. Struct.: THEOCHEM 547, 191 (2001).
37. W. Kutzelnigg, Mos. Phys. 94, 65 (1998).
38. K. Jankowski, J. Paldus, and P. Piecuch, Theor. Chim. Acta 80, 223 (1991).
39. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Batelle Memorial Institute for the U.S. Department of Energy under the contract DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information.
40. cc-pV5Z basis for the Li atom is an unofficial basis set by David Feller.
41. The gamess system of programs by M. Dupuis, D. Spangler, and J. J. Wendoloski, National Resource for Computations in Chemistry, Software Catalog (University of California, Berkeley, CA, 1980), Program QG01; M. W. Schmidt, K. K. Baldridge, J. A. Boatz et al., J. Comput. Chem. 14, 1347 (1993).
42. R. J. LeRoy, level 7.4, A Computer Program Solving the Radial Schrödinger Eqution for Bound and Quasibound Levels, and Calculating Various Expectation Values and Matrix Elements, University of Waterloo, Chemical Physics Research Report CP-642R (2001).
43. Y. C. Chan, D. R. Harding, W. C. Stwalley, and C. R. Vidal, J. Chem. Phys. 85, 2436 (1986).
44. J. A. Coxon, J. Mol. Spectrosc. 152, 274 (1992).
45. J. F. Ogilvie, J. Mol. Spectrosc. 180, 193 (1996).
46. D. M. Bishop and L. M. Cheung, J. Chem. Phys. 79, 2945 (1983).
47. W. M. Kosman and J. Hinze, J. Mol. Spectrosc. 56, 93 (1975).
48. C. R. Vidal and H. Scheingraber, J. Mol. Spectrosc. 65, 46 (1977).
49. J. A. Coxon, J. Mol. Spectrosc. 117, 361 (1986)
50. J. A. Coxon, J. Mol. Spectrosc. 133, 96 (1989).
51. K. A. Peterson and T. H. Dunning, Jr., J. Chem. Phys. 102, 2032 (1995)
52. K. A. Peterson and T. H. Dunning, Jr., J. Chem. Phys. 103, 4572 (1995).
53. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
54. A more comprehensive comparison will be given elsewhere.