Random walks based approach to study on molecular structures and torsional barrier heights of hydrogen peroxide

Chemical Physics Letters

Volumn 394, Issue 4-6, 2004, Pages 271-274

  Lu, Shih I ^a  

^a FOOYIN UNIVERSITY   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN PEROXIDE;

ARTICLE; CALCULATION; CHEMICAL STRUCTURE; DIFFUSION; MONTE CARLO METHOD; QUANTUM CHEMISTRY; RANDOMIZATION;

EID: 4143136780     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2004.06.142     Document Type: Article

References (27)

1. O.V. Dorofeeva, V.S. Iorish, and V.P. Novikov J. Phys. Chem. Ref. Data 32 2003 879
2. J. Koput Chem. Phys. Lett. 236 1995 516
3. J. Koput, S. Carter, and N.C. Handy J. Phys. Chem. A 102 1998 6325
4. J.S. Lee Chem. Phys. Lett. 359 2002 440
5. L. Margulès, J. Demaison, and J.E. Boggs J. Mol. Struct. (Theochem) 500 2000 245
6. J. Koput, S. Carter, and N.C. Handy J. Chem. Phys. 115 2001 8345
7. S.Y. Lin, and H. Guo J. Chem. Phys. 119 2003 5867
8. J.A. Dobado, J. Molina Molina, and D. Portal Olea J. Mol. Scrtuct. (Theochem) 433 1998 181
9. B.L. Hammond, W.A. Lester Jr., and P.J. Reynolds Monte Carlo Methods in Ab Initio Quantum Chemistry 1994 World Scientific Singapore
10. D.M. Ceperley, and L. Mitáş, Adv. Chem. Phys. XCIII 1996 1
11. J.B. Anderson Rev. Comput. Chem. 13 1999 133
12. W.M.C. Foulkes, L. Mitas, R.J. Needs, and G. Rajagopal Rev. Mod. Phys. 73 2001 33
13. A. Aspuru-Guzik, and W.A. Lester Jr. P.G. Ciarlet C. LeBris Handbook of Numerical Analysis: Computational Chemistry vol. 10 2003 North Holland Amsterdam 485
14. S.Y. Leu, and C.Y. Mou J. Chem. Phys. 101 1994 5910
15. S.-I. Lu J. Chem. Phys. 114 2001 3898
16. A.L.L. East, S.M. Rothstein, and J. Vrbik J. Chem. Phys. 89 1988 4880
17. S.-I. Lu J. Chem. Phys. 118 2003 9528
18. M.F. DePasquale, S.M. Rothstein, and J. Vrbik J. Chem. Phys. 89 1988 3629
19. P.R. Bevington Data Reduction and Error Analysis for the Physical Sciences 1969 McGraw Hill New York
20. S.-I. Lu J. Chem. Phys. 120 2004 3185
21. J.E. Dennis Jr., and R.B. Schnabel Numerical Methods for Unconstrained Optimization and Nonlinear Equations 1983 Prentice-Hall Englewood Cliffs, NJ
22. D.M. Ceperley, and M.H. Kalos K. Binder Monte Carlo Methods in Statistical Physics 1979 Springer Berlin 145
23. M.J. Frisch, G.W. trucks, and H.B. Schlegel Gaussian 98, Revision A.11 2001 Gaussian Inc. Pittsburgh, PA
24. G. Pelz, K.M.T. Yamada, and G. Winnerwisser J. Mol. Spectrosc. 159 1993 507
25. J. Koput J. Mol. Spectrosc. 115 1986 438
26. J.-M. Flaud, C. Camy-Peyret, J.W.C. Johns, and B. Carli J. Chem. Phys. 91 1989 1504
27. J. Andzelm, and E. Wimmer J. Chem. Phys. 96 1992 1280