Construction of a global potential energy surface from novel ab initio molecular dynamics for the O(3P) + C3H3 reaction

Journal of Theoretical and Computational Chemistry

Volumn 4, Issue 1, 2005, Pages 163-173

  Park, Seung C ^a,b   Braams, Bastiaan J ^b   Bowman, Joel M ^b  

^a Sungkyunkwan University   (South Korea)

^b EMORY UNIVERSITY   (United States)

Author keywords

ab initio; Direct ab initio molecular dynamics; Potential energy surface; Propargyl; Radical reaction

Indexed keywords

ALKENE DERIVATIVE; CARBENOID; KETONE DERIVATIVE; RADICAL;

AB INITIO CALCULATION; CHEMICAL REACTION KINETICS; CONFERENCE PAPER; ENERGY; ISOMER; MOLECULAR MECHANICS; MONTE CARLO METHOD;

EID: 17644406352     PISSN: 02196336     EISSN: None     Source Type: Journal    
DOI: 10.1142/S0219633605001350     Document Type: Conference Paper

References (26)

1. Schatz GC, Rev Mod Phys 61:669, 1989.
2. Truhlar DG, Steckler R, Gordon MS, Chem Rev 87:217, 1987.
3. Murrell JN, Carter S, Farantos SC, Huxley P, Varandas AJC, Molecular Potential Energy Functions, Wiley, New York, 1984.
4. Ischtwan J, Collins MA, J Chem Phys 100:8080, 1994.
5. Jordan MJT, Collins MA, J Chem Phys 104:4600, 1996.
6. Nguyen KA, Rossi I, Truhlar DG, J Chem Phys 103:5522, 1995.
7. Ishida T, Schatz GC, J Chem Phys 107:3558, 1997.
8. Ishida T, Schatz GC, Chem Phys Lett 298:285, 1998.
9. Rhee YM, Lee TG, Park SC, Kim MS, J Chem Phys 106:1003, 1997.
10. Lin SY, Park SC, Kim MS, J Chem Phys 111:3787, 1999.
11. Thompson K, Martinez TJ, J Chem Phys 110:1376, 1999.
12. Takata T, Taketsugu T, Hirao K, Gordon MS, J Chem Phys 109:4281, 1998.
13. Taketsugu T, Gorden MS, J Chem Phys 103:10042, 1995.
14. Gorden MS, Chaban G, Taketsugu T, J Phys Chem 100:11512, 1996.
15. Millam JM, Bakken V, Chen W, Hase WL, Schlegel HB, J Chem Phys 111:3800, 1999.
16. Lee H, Joo S, Kwon L, Choi JH, J Chem Phys 119:9337, 2003.
17. Lee H, Joo S, Kwon L, Choi JH, J Chem Phys 120:2215, 2004.
18. Brown A, Braams BJ, Christoffel K, Jin Z, Bowman JM, J Chem Phys 119:8790, 2003.
19. McCoy AB, Braams BJ, Brown A, Huang X, Jin Z, Bowman JM, J Phys Chem A 108:4991.
20. Brown A, McCoy AB, Braams BJ, Jin Z, Bowman JM, J Chem Phys (to appear in).
21. Huang X, Braams BJ, Carter S, Bowman JM, J Am Chem Soc 126:5042, 2004.
22. Verlet L, Phys Rev 159:98, 1967.
23. Raff LM, Thompson DL, in Bear M (ed.) Theory of Chemical Reaction Dynamics, Chemical Rubber, Cleveland, 1985, Vol. III, Chap. 1.
24. Anderson JB, J Chem Phys 63:1499, 1975.
25. Anderson JB, J Chem Phys 65:4121, 1976.
26. Xie T, Bowman JM, Peterson KA, Ramuchandran B, J Chem Phys 119:9601, 2003.