Effect of exchange-correlation functionals and symmetry constraints of electronic structure on the trajectories of reactive molecular collisions

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 57, Issue 2, 1998, Pages 899-905

  Warren, R W ^a   Dunlap, B I ^a  

^a NAVAL RESEARCH LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 10444235544     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.57.899     Document Type: Article

References (52)

1. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).PRLTAO
2. E. Deumens, A. Diz, R. Longo, and Y. Öhrn, Rev. Mod. Phys. 66, 917 (1994).RMPHAT
3. A. Curioni, W. Andreoni, J. Hutter, H. Schiffer, and M. Parrinello, J. Am. Chem. Soc. 116, 11 251 (1994).JACSAT
4. P. Margl, J. C. W. Lohrenz, T. Ziegler, and P. Blöchl, J. Am. Chem. Soc. 118, 4434 (1996).JACSAT
5. P. Pulay, Adv. Chem. Phys. 69, 241 (1987).ADCPAA
6. B. Hartke and E. A. Carter, Chem. Phys. Lett. 189, 358 (1992).CHPLBC
7. R. N. Barnett and U. Landman, Phys. Rev. B 48, 2081 (1993).PRBMDO
8. B. Hartke and E. A. Carter, J. Chem. Phys. 97, 6569 (1992).JCPSA6
9. J. Jellinek, V. Bonačić-Koutecký, P. Fantucci, and M. Wiechert, J. Chem. Phys. 101, 10 092 (1994).JCPSA6
10. D. A. Gibson, I. V. Ionova, and E. A. Carter, Chem. Phys. Lett. 240, 261 (1995).CHPLBC
11. T. Helgaker, E. Uggerud, and H. J. Aa. Jensen, Chem. Phys. Lett. 173, 145 (1990).CHPLBC
12. J. Schulte and G. Seifert, Chem. Phys. Lett. 221, 230 (1994).CHPLBC
13. Y. Öhrn, J. Oreiro, and E. Deumens, Int. J. Quantum Chem. 58, 583 (1996).IJQCB2
14. J.-C. Charlier, A. De Vita, X. Blase, and R. Car, Science 275, 646 (1997).SCIEAS
15. T. J. Martinez, Chem. Phys. Lett. 272, 139 (1997).CHPLBC
16. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).PRVAAH
17. O. V. Gritsenko and E. J. Baerends, Phys. Rev. A 54, 1957 (1996).PLRAAN
18. B. I. Dunlap, Phys. Rev. A 29, 2902 (1984).PLRAAN
19. C. W. Wilson, Jr. and D. G. Hopper, J. Chem. Phys. 74, 595 (1981).JCPSA6
20. R. P. Messmer and D. R. Salahub, J. Chem. Phys. 65, 779 (1976); JCPSA6
21. D. R. Salahub, S. H. Lamson, and R. P. Messmer, Chem. Phys. Lett. 85, 430 (1982).CHPLBC
22. R. O. Jones, J. Chem. Phys. 82, 325 (1985).JCPSA6
23. R. Atkinson, D. L. Baulch, R. A. Cox, R. F. Hampson, Jr., J. A. Kerr, M. J. Rossi, and J. Troe, J. Phys. Chem. Ref. Data 26, 521 (1997).JPCRBU
24. J. J. C. Barrett, D. H. Robertson, D. W. Brenner, and C. T. White, in Decomposition, Combustion, and Detonation Chemistry of Energetic Materials, edited by T. B. Brill, T. P. Russell, W. C. Tao, R. B. Wardle, MRS Symposia Proceedings No. 418 (Materials Research Society, Pittsburg, 1996), p. 301.
25. B. I. Dunlap, J. W. D. Connolly, and J. R. Sabin, J. Chem. Phys. 71, 3396 (1979).JCPSA6
26. H. Sambe and R. H. Felton, J. Chem. Phys. 62, 1122 (1975).JCPSA6
27. B. I. Dunlap, J. Andzelm, and J. W. Mintmire, Phys. Rev. A 42, 6354 (1990); PLRAAN
28. Phys. Rev. AB. I. Dunlap and J. Andzelm, 45, 81 (1992).
29. B. I. Dunlap, Int. J. Quantum Chem. 58, 123 (1996).IJQCB2
30. J. C. Slater, Phys. Rev. 81, 385 (1951).PHRVAO
31. B. I. Dunlap, J. Phys. Chem. 90, 5524 (1986); JPCHAXInt. J. Quantum Chem. (to be published).
32. K. S. Werpetinski and M. Cook, Phys. Rev. A 52, 3397 (1995); PLRAAN
33. K. S. WerpetinskiM. CookJ. Chem. Phys. 106, 7124 (1997).
34. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).PRBMDO
35. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).PRBMDO
36. J. F. Janek, Phys. Rev. B 18, 7165 (1978).PLRBAQ
37. M. Weinert and J. W. Davenport, Phys. Rev. B 45, 13 709 (1992).PRBMDO
38. C. Elsässer, M. Fähnle, C. T. Chan, and K. M. Ho, Phys. Rev. B 49, 13 975 (1994).PRBMDO
39. R. W. Warren and B. I. Dunlap, Chem. Phys. Lett. 262, 384 (1996).CHPLBC
40. W. C. Swope, H. C. Anderson, P. H. Berens, and K. R. Wilson, J. Chem. Phys. 76, 637 (1982).JCPSA6
41. B. I. Dunlap and R. W. Warren, Adv. Quantum Chem. (to be published).
42. F. B. van Duijneveldt, IBM Research Report No. RJ945, 1971 (unpublished).
43. Gaussian Basis Sets for Molecular Calculations, edited by S. Huzinaga (Elsevier, Amsterdam, 1984).
44. N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimmer, Can. J. Chem. 70, 560 (1992).CJCHAG
45. J. Andzelm and E. Wimmer, J. Chem. Phys. 96, 1280 (1992).JCPSA6
46. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).CJPHAD
47. V. L. Moruzzi, J. F. Janek, and A. R. Williams, Calculated Electronic Properties of Metals (Pergammon, New York, 1978).
48. B. I. Dunlap and N. Rösch, Adv. Quantum Chem. 21, 317 (1990).AQCHA9
49. B. I. Dunlap, Int. J. Quantum Chem. 64, 193 (1997).IJQCB2
50. B. I. Dunlap, Adv. Chem. Phys. 69, 287 (1987).ADCPAA
51. A. Görling, Phys. Rev. A 47, 2783 (1993).PLRAAN
52. B. I. Dunlap, J. W. D. Connolly, and J. R. Sabin, J. Chem. Phys. 71, 4993 (1979). JCPSA6