Accurate, two-state ab initio study of the ground and first-excited states of He2 +, including exact treatment of all Born-Oppenheimer correction terms

Journal of Chemical Physics

Volumn 122, Issue 18, 2005, Pages

  Xie, Junkai ^a   Poirier, Bill ^a   Gellene, Gregory I ^a  

^a TEXAS TECH UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; FUNCTIONS; HAMILTONIANS; HARMONIC ANALYSIS; HELIUM; INFRARED SPECTROSCOPY; ISOTOPES; KINETIC ENERGY; POLARIZATION; POTENTIAL ENERGY;

AB INITIO TECHNIQUES; BORN-OPPENHEIMER CORRECTION (BOC); ELECTRONIC ORBITAL ANGULAR MOMENTUM; INTERNUCLEAR SEPARATIONS; MASS POLARIZATION;

GROUND STATE;

HELIUM;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; ELECTROCHEMISTRY; ELECTRON; ENERGY TRANSFER; METHODOLOGY; PHYSICAL CHEMISTRY; PHYSICS; REPRODUCIBILITY; STATISTICAL MODEL; THEORETICAL MODEL;

CHEMISTRY, PHYSICAL; ELECTROCHEMISTRY; ELECTRONS; ENERGY TRANSFER; HELIUM; MODELS, CHEMICAL; MODELS, STATISTICAL; MODELS, THEORETICAL; PHYSICS; REPRODUCIBILITY OF RESULTS;

EID: 34548106889     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1891685     Document Type: Article

References (46)

1. M. Born and J. R. Oppenheimer, Ann. Phys. 84, 457 (1927).
2. M. Born, Festschrift Gott. Nachr. Math. Phys. Kl. 1, 1 (1951).
3. M. Born and K. Huang, Dynamical Theory of Crystal Lattices (Oxford University Press, London, 1954).
4. C. W. Kolos and L. Wolniewicz, Rev. Mod. Phys. 35, 473 (1963).
5. M. Baer, Adv. Chem. Phys. 124, 39 (2002).
6. A. Kupperman and R. Abrol, Adv. Chem. Phys. 124, 283 (2002).
7. J. M. Combes, Acta Phys. Austriaca, Suppl. 17, 139 (1977).
8. W. Cencek and J. Rychlewski, J. Chem. Phys. 102, 2533 (1995).
9. A. Carrington, C. H. Pyne, and P. J. Knowles, J. Chem. Phys. 102, 5979 (1995).
10. A. D. O. Bawagan and E. R. Davidson, Chem. Phys. Lett. 266, 499 (1997).
11. J. Ackermann and H. Hogrev, Chem. Phys. 157, 75 (1991).
12. C. W. Bauschlicher, Jr., H. Partridge, and D. Ceperley, Chem. Phys. Lett. 160, 183 (1989).
13. B. Liu, Phys. Rev. Lett. 27, 1251 (1971).
14. M. E. Schwartz and L. J. Schaad, J. Chem. Phys. 48, 4709 (1968).
15. P. N. Reagan, J. C. Browne, and F. A. Matsen, Phys. Rev. 132, 304 (1963).
16. N. Yu and W. H. Wing, Phys. Rev. Lett. 59, 2055 (1987).
17. C. L. Pekeris, Phys. Rev. 112, 1649 (1958).
18. G. I. Gellene, J. Phys. Chem. 97, 34 (1993).
19. J. Xie, B. Poirier, and G. I. Gellene, J. Chem. Phys. 119, 10678 (2003).
20. P. R. Bunker and P. Jensen, Molecular Symmetry and Spectroscopy, 2nd ed. (NRC Research Press, Ottawa, Ontario, Canada, 1998).
21. L. C. Beidenharn and J. D. Louck, Angular Momentum in Quantum Physics, Encyclopedia of Mathematics and Its Applications Vol. 8 (Cambridge University Press, Cambridge, 1984).
22. R. N. Zare, Angular Momentum (Wiley-Interscience, New York, 1998).
23. J. H. van Vleck, Rev. Mod. Phys. 23, 213 (1951).
24. MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Kmowles with contributions from J. Almlöf, R. D. Amos, M. J. O. Deegen
25. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
26. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985).
27. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259 (1985).
28. H.-J. Werner and E. A. Reinsch, J. Chem. Phys. 89, 5803 (1988).
29. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988).
30. S. R. Langhoff and E. R. Davidson, Int. J. Quantum Chem. 8, 61 (1974).
31. D. M. Bishop and J. Pipen, Int. J. Quantum Chem. 45, 349 (1993).
32. D. M. Bishop and M. Ŕrat, J. Chem. Phys. 91, 5489 (1989).
33. W. D. Davidson, Proc. Phys. Soc. London 87, 133 (1966).
34. See EPAPS Document No. E-JCPSA6-122-303519 for Tables. A direct link to this document may be found in the online article's HTML reference section. The document may also be reached via the EPAPS homepage (http://www.aip.org/ pubservs/epaps.html) or from ftp.aip.org in the directory /epaps/. See the EPAPS homepage for more information.
35. G. Audi and A. H. Wapstra, Nucl. Phys. A565, 1 (1993).
36. M. Baer, Phys. Rep. 358, 75 (2002).
37. D. T. Colbert and W. H. Miller, J. Chem. Phys. 96, 1982 (1992).
38. J. C. Light, I. P. Hamilton, and J. V. Lill, J. Chem. Phys. 82, 1400 (1985).
39. M. J. Bramley and T. Carrington, Jr., J. Chem. Phys. 99, 8519 (1993).
40. J. Echave and D. C. Clary, Chem. Phys. Lett. 190, 225 (1992).
41. J. C. Light and T. Carrington, Jr., Adv. Chem. Phys. 114, 263 (2000).
42. D. O. Harris, G. G. Engerholm, and W. D. Gwinn, J. Chem. Phys. 43, 1515 (1965).
43. Z. Bacic and J. C. Light, Annu. Rev. Phys. Chem. 40, 469 (1989).
44. R. G. Littlejohn, M. Cargo, T. Carrington, Jr., and B. Poirier, J. Chem. Phys. 116, 8691 (2002).
45. J. Montgomery and B. Poirier, J. Chem. Phys. 119, 1 (2003).
46. H. Wei and T. Carrington, Jr., J. Chem. Phys. 97, 3029 (1992).