Ab initio study on the structure and vibration-rotation energy levels of dilithium monofluoride

Journal of Chemical Physics

Volumn 129, Issue 15, 2008, Pages

  Koput, Jacek ^a  

^a ADAM MICKIEWICZ UNIVERSITY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON ENERGY LEVELS; LATTICE VIBRATIONS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; ROTATION;

AB INITIO CALCULATIONS; AB INITIO STUDIES; ACCURATE; DILITHIUM; ELECTRONIC GROUND STATES; EQUILIBRIUM STRUCTURES; ISOTOPOMERS; ROTATION ENERGIES; SPECTROSCOPIC CONSTANTS; SPIN ENERGIES; VARIATIONAL METHODS;

LITHIUM;

EID: 54849424785     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2996108     Document Type: Article

References (49)

1. P. v. R. Schleyer, in New Horizons of Quantum Chemistry, edited by, P. -O. Löwdin, and, B. Pullman, (Reidel, Dordrecht, 1983).
2. M. J. Polce and C. Wesdemiotis, Int. J. Mass. Spectrom. 182-183, 45 (1999). 1387-3806
3. K. Yokoyama, N. Haketa, M. Hashimoto, K. Furukawa, H. Tanaka, and H. Kudo, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(00)00260-8 320, 645 (2000).
4. K. Yokoyama, N. Haketa, H. Tanaka, K. Furukawa, and H. Kudo, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(00)01109-X 330, 339 (2000).
5. S. R. Veličković, V. J. Koteski, J. N. Beloš ević Čavor, V. R. Djordjević, J. M. Cvetićanin, J. B. Djustebek, M. V. Veljković, and O. M. Neškovic, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2007.09.082 448, 151 (2007).
6. P. K. Pearson, W. J. Hunt, C. F. Bender, and H. F. Schaefer III, J. Chem. Phys. 0021-9606 10.1063/1.1679152 58, 5358 (1973).
7. G. L. Gutsev and A. I. Boldyrev, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(82)80272-8 92, 262 (1982).
8. E. Rehm, A. I. Boldyrev, and P. v. R. Schleyer, Inorg. Chem. 0020-1669 10.1021/ic00049a022 31, 4834 (1992).
9. M. Gutowski and J. Simons, J. Chem. Phys. 0021-9606 10.1063/1.466660 100, 1308 (1994).
10. Z. Cao, H. Xian, W. Wu, and Q. Zhang, Chem. Phys. 0301-0104 10.1016/S0301-0104(99)00076-2 243, 209 (1999).
11. D. Sengupta and A. K. Chandra, J. Mol. Struct.: THEOCHEM 0166-1280 10.1016/S0166-1280(99)00005-6 492, 29 (1999).
12. N. Haketa, K. Yokoyama, H. Tanaka, and H. Kudo, J. Mol. Struct.: THEOCHEM 577, 55 (2002). 0166-1280
13. J. D. Watts, J. Gauss, and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.464480 98, 8718 (1993).
14. P. J. Knowles, C. Hampel, and H. -J. Werner, J. Chem. Phys. 0021-9606 10.1063/1.465990 99, 5219 (1993).
15. P. J. Knowles, C. Hampel, and H. -J. Werner, J. Chem. Phys. 0021-9606 10.1063/1.480886 112, 3106 (2000).
16. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(89)87395-6 157, 479 (1989).
17. G. E. Scuseria and T. J. Lee, J. Chem. Phys. 0021-9606 10.1063/1.459684 93, 5851 (1990).
18. T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 10.1063/1.456153 90, 1007 (1989).
19. D. Feller (unpublished).
20. D. E. Woon, K. A. Peterson, and T. H. Dunning, Jr. (unpublished).
21. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 0021-9606 10.1063/1.462569 96, 6796 (1992).
22. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 10.1063/1.470645 103, 4572 (1995).
23. MOLPRO, a package of ab initio programs designed by H. -J. Werner and P. J. Knowles, version 2006.1, R. Lindh, F. R. Manby, M. Schütz
24. S. Carter and N. C. Handy, Mol. Phys. 0026-8976 10.1080/00268978600100131 57, 175 (1986).
25. S. Carter and N. C. Handy, Comput. Phys. Rep. 0167-7977 10.1016/0167-7977(86)90006-7 5, 117 (1986).
26. N. C. Handy, Mol. Phys. 0026-8976 10.1080/00268978700101081 61, 207 (1987).
27. S. Carter, N. C. Handy, C. Puzzarini, R. Tarroni, and P. Palmieri, Mol. Phys. 0026-8976 10.1080/00268970050177602 98, 1697 (2000).
28. D. Feller, J. Chem. Phys. 0021-9606 10.1063/1.462652 96, 6104 (1992).
29. K. A. Peterson, D. E. Woon, and T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 10.1063/1.466884 100, 7410 (1994).
30. J. M. L. Martin, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(96)00898-6 259, 669 (1996).
31. A. Halkier, T. Helgaker, P. Jørgensen, W. Klopper, H. Koch, J. Olsen, and A. K. Wilson, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(98) 00111-0 286, 243 (1998).
32. S. Hirata, J. Phys. Chem. A 1089-5639 10.1021/jp034596z 107, 9887 (2003).
33. NWCHEM, version 5.1, a package of ab initio programs, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, D. Wang, E. Apra, T. L. Windus, J. Hammond, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P. -D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang.
34. M. Douglas and N. M. Kroll, Ann. Phys. (N.Y.) 0003-4916 10.1016/0003-4916(74)90333-9 82, 89 (1974).
35. W. A. de Jong, R. J. Harrison, and D. A. Dixon, J. Chem. Phys. 0021-9606 10.1063/1.1329891 114, 48 (2001).
36. J. E. Carpenter and F. Weinhold, J. Mol. Struct.: THEOCHEM 0166-1280 10.1016/0166-1280(88)80248-3 169, 41 (1988).
37. E. F. Pearson and W. Gordy, Phys. Rev. 177, 52 (1969). 0031-899X
38. J. A. Coxon and T. C. Melville, J. Mol. Spectrosc. 0022-2852 10.1016/j.jms.2005.11.009 235, 235 (2006).
39. D. Bellert, D. K. Winn, and W. H. Breckenridge, J. Chem. Phys. 0021-9606 10.1063/1.1491876 117, 3139 (2002).
40. J. Koput and K. A. Peterson, J. Chem. Phys. 0021-9606 10.1063/1.1476015 116, 9255 (2002).
41. D. Bellert, D. K. Winn, and W. H. Breckenridge, J. Chem. Phys. 0021-9606 10.1063/1.1614773 119, 10169 (2003).
42. J. Koput (unpublished).
43. G. Simons, R. G. Parr, and J. M. Finlan, J. Chem. Phys. 0021-9606 10.1063/1.1680464 59, 3229 (1973).
44. A. R. Hoy, I. M. Mills, and G. Strey, Mol. Phys. 0026-8976 10.1080/00268977200102361 24, 1265 (1972).
45. B. P. Winnewisser, M. Winnewisser, I. R. Medvedev, M. Behnke, F. C. De Lucia, S. C. Ross, and J. Koput, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett. 95.243002 95, 243002 (2005).
46. N. F. Zobov, S. V. Shirin, O. L. Polyansky, J. Tennyson, P. -F. Coheur, P. F. Bernath, M. Carleer, and R. Colin, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2005.08.028 414, 193 (2005).
47. C. J. Lorenzen and K. Niemax, J. Phys. B 15, L139 (1982). 0022-3700
48. K. -H. Weber and C. J. Sansonetti, Phys. Rev. A 1050-2947 10.1103/PhysRevA.35.4650 35, 4650 (1987).
49. H. G. Hedderich, C. I. Frum, R. Engelman, Jr., and P. F. Bernath, Can. J. Chem. 0008-4042 10.1139/v91-244 69, 1659 (1991).