First-principles molecular dynamics on multiple electronic states: A case study of Nal

Journal of Chemical Physics

Volumn 105, Issue 15, 1996, Pages 6334-6341

  Martinez, Todd J ^a   Levine, R D ^a  

^a NONE

Author keywords

[No Author keywords available]

Indexed keywords

EID: 4444335700     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472486     Document Type: Article

References (56)

1. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 478 (1985).
2. D. K. Remler and P. A. Madden, Mol. Phys. 70, 921 (1990).
3. M. J. Field, J. Phys. Chem. 95, 5104 (1991).
4. B. Hartke and E. A. Carter, Chem. Phys. Lett. 189, 358 (1992).
5. B. Hartke and E. A. Carter, J. Chem. Phys. 97, 6569 (1992).
6. D. A. Gibson and E. A. Carter, J. Phys. Chem. 97, 13429 (1993).
7. D. A. Gibson, I. V. Ionova, and E. A. Carter, Chem. Phys. Lett. 240, 261 (1995).
8. J. Jellinek, V. Bonacic-Koutecky, P. Fantucci, and M. Wiechert, J. Chem. Phys. 101, 10092 (1994).
9. P. Fantucci, V. Bonacic-Koutecky, J. Jellinek, M. Wiechert, R. J. Harrison, and M. F. Guest, Chem. Phys. Lett. 250, 47 (1996).
10. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopolous, Rev. Mod. Phys. 64, 1045 (1992).
11. K. D. Brommer, B. E. Larson, M. Needels, and J. D. Joannopoulos, Comput. Phys. 7, 350 (1993).
12. F. Ancilotto, W. Andreoni, A. Selloni, R. Car, and M. Parrinello, Phys. Rev. Lett. 65, 3148 (1990).
13. F. Ancilotto, W. Andreoni, A. Selloni, R. Car, and M. Parrinello, Phys. Scr. T35, 21 (1991).
14. A. Alavi, J. Kohanoff, M. Parrinello, and D. Frenkel, Phys. Rev. Lett. 73, 2599 (1994).
15. T. J. Martinez, M. Ben-Nun, and G. Ashkenazi, J. Chem. Phys. 104, 2847 (1996).
16. T. J. Martinez, M. Ben-Nun, and R. D. Levine, J. Phys. Chem. (in press).
17. R. S. Berry, in Alkali Halide Vapors: Structure, Spectra, and Reaction Dynamics, edited by P. Davidovits and D. L. McFadden (Academic, New York, 1979).
18. R. S. Berry, J. Chem. Phys. 27, 1288 (1957).
19. R. A. Berg and G. W. Skewes, J. Chem. Phys. 51, 5430 (1960).
20. M. Oppenheimer and R. S. Berry, J. Chem. Phys. 54, 5058 (1971).
21. R. Bersohn, in Molecular Energy Transfer, edited by R. D. Levine and J. Jortner (Wiley, New York, 1975).
22. R. E. Olson, F. T. Smith, and E. Bauer, Appl. Opt. 10, 1848 (1971).
23. M. J. Rosker, T. S. Rose, and A. H. Zewail, Chem. Phys. Lett. 146, 175 (1988).
24. P. Cong, G. Roberts, J. L. Herek, A. Mohktari, and A. Zewail, J. Phys. Chem. 100, 7832 (1996).
25. E. J. Heller, Acc. Chem. Res. 14, 368 (1981), and references therein.
26. D. J. Truhlar and J. T. Muckerman, in Atom-Molecule Collision Theory: A Guide for the Experimentalist, edited by R. B. Bernstein (Plenum, New York, 1979).
27. P. Pechukas, Phys. Rev. 181, 174 (1969).
28. F. Webster, P. J. Rossky, and R. A. Friesner, Comp. Phys. Comm. 63, 494 (1991.)
29. J. C. Tully, J. Chem. Phys. 93, 1061 (1990).
30. E. Deumens, A. Diz, R. Longo, and Y. Ohm, Rev. Mod. Phys. 66, 917 (1994).
31. T. J. Martinez and R. D. Levine, Faraday Trans, (submitted).
32. Y. Sakai, E. Miyoshi, and T. Anno, Can. J. Chem. 70, 309 (1992).
33. K. Yamashita and K. Morokuma, Faraday Discuss. Chem. Soc. 91, 47 (1991).
34. R. Grice and D. R. Herschbach, Mol. Phys. 27, 159 (1974).
35. M. B. Faist and R. D. Levine, J. Chem. Phys. 64, 2953 (1976).
36. C. Melius and W. A. Goddard III, Phys. Rev. A 10, 1528 (1974).
37. P. Schwerdtfeger, M. Dolg, W. H. E. Schwarz, G. A. Bowmaker, and P. D. W. Boyd, J. Chem. Phys. 91, 1762 (1989).
38. R. E. Moss, Advanced Molecular Quantum Mechanics: An Introduction to Relativistic Quantum Mechanics and the Quantum Theory of Radiation (Chapman and Hall, London, 1973).
39. M. Kaupp, R. v. R. Schleyer, H. Stoll, and H. Preuss, J. Amer. Chem. Soc. 113, 6012 (1991).
40. B. H. Lengsfield III and D. R. Yarkony, Adv. Chem. Phys. 82, 1 (1992).
41. F. W. Bobrowicz and W. A. Goddard III, in Methods of Electronic Structure Theory, edited by H. F. Schaefer III (Plenum, New York, 1977).
42. HOMO=highest occupied molecular orbital. LUMO=lowest unoccupied molecular orbital. Note that we have purposely used the terms HOMO and LUMO rather cavalierly here for expediency. In fact these are NOT the HOMO and LUMO of the corresponding Hartree-Fock calculation because of the fact that the orbitals are determined self-consistently with the CI coefficients.
43. R. Shepard, Adv. Chem. Phys. 69, 63 (1987).
44. A. Szabo and N. Ostlund, Modern Quantum Chemistry (McGraw-Hill, New York, 1989).
45. I. Shavitt, in Methods of Electronic Structure Theory, edited by H. F. Schaefer III (Plenum, New York, 1977).
46. C. E. Moore, Atomic Energy Levels (U.S. GPO, Washington, DC, 1958).
47. W. Moffitt, Rep. Prog. Phys. 17, 173 (1954).
48. J. M. Foster and S. F. Boys, Rev. Mod. Phys. 32, 300 (1960).
49. B. Lam, M. W. Schmidt, and K. Ruedenberg, J. Phys. Chem. 89, 2221 (1985).
50. R. Shepard, in Modern Electronic Structure Theory, edited by D. Yarkony (World Scientific, New York, 1995).
51. G. Hirsch, P. J. Bruna, R. J. Buenker, and S. D. Peyerimhoff, Chem. Phys. 45, 355 (1980).
52. R. Cimiraglia, M. Persico, and J. Tomasi, Chem. Phys. 53, 357 (1980).
53. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes in FORTRAN, 2nd ed. (Cambridge University Press, Cambridge, 1992).
54. G. Ashkenazi, R. Kosloff, S. Ruhman, and H. Tal-Ezer, J. Chem. Phys. 103, 10005 (1995).
55. R. D. Levine and R. B. Bernstein, Molecular Reaction Dynamics and Chemical Reactivity (Oxford University Press, New York, 1987).
56. R. D. Levine, in MTP International Review of Science, Theoretical Chemistry, Volume 1, edited by W. Byers Brown (Buttersworth, London, 1972).