An ab initio quantum mechanical charge field molecular dynamics simulation of hydrogen peroxide in water

Computational and Theoretical Chemistry

Volumn 980, Issue , 2012, Pages 15-22

  Moin, Syed Tarique ^a,b   Hofer, Thomas S ^a   Randolf, Bernhard R ^a   Rode, Bernd M ^a  

^a UNIVERSITY OF INNSBRUCK   (Austria)

^b UNIVERSITY OF KARACHI   (Pakistan)

Author keywords

H bond dynamics; Hydrogen bonds; Mean residence times; QMCF MD; Radial distribution functions; Stability of hydrogen peroxide

Indexed keywords

EID: 84555169260     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2011.11.006     Document Type: Article

References (58)

1. Georgiou G., Masip L. Science 2003, 300:592-594.
2. Stone J.R., Yang S. Antiox. Redox Signal. 2006, 8:243-270.
3. Fontecave M., Pierre J.L. Bull. Soc. Chim. Fr. 1991, 128:505-520.
4. Abe Y., Okada S., Nakao R., Horii T., Inoue H., Taniguchi S., Yamabe S. J. Chem. Soc. Perkin Trans. 1992, 2:2221-2232.
5. Thiel W.R. Angew. Chem. Int. Ed. Engl. 1999, 38:3157-3158.
6. Anatas P.T., Williamson T.C. Green Chemistry: Frontiers in Benign Chemical Syntheses and Processes 1998, Oxford University Press, Oxford, UK.
7. Damschen D.E., Martin L.R. Atmos. Environ. 1983, 17:2005-2011.
8. Seinfeld J.H., Pandis S.N. From Air Pollution to Climate Change: Atmospheric Chemistry and Physics 1998, John Wiley & Sons, New York.
9. Hoffmann M.R., Edwards J.O. J. Phys. Chem. 1975, 79:2096-2098.
10. Engdahl A., Nelander B. Phys. Chem. Chem. Phys. 2000, 2:3967-3970.
11. Mó M.O., Yán̈ez M., Rozas I., Elguero J. Chem. Phys. Lett. 1994, 219:45-52.
12. Kulkarni A.D., Pathak R.K., Bartolotti L.J. J. Phys. Chem. A 2005, 109:4583-4590.
13. Ju X.H., Xiao J.J., Xiao H.M. J. Mol. Struct. (Theochem) 2003, 626:231-238.
14. Daza M.C., Dobado J.A., Molina J.M., Salvador P., Duran M., Villaveces J.L. J. Chem. Phys. 1999, 110:11806-11813.
15. Lindinger W., Albritton D.L., Howard C.J., Fehsenfeld F.C., Ferguson E.E. J. Phys. Chem. 1975, 63:5220-5222.
16. Øiestad E.L., Harvey J.N., Uggerud E. J. Phys. Chem. A 2000, 104:8382-8388.
17. Gordon M.S. J. Am. Chem. Soc. 1969, 91:3122-3130.
18. Lu S.I. Chem. Phys. Lett. 2004, 394:271-274.
19. Du D., Fu A., Zhou Z. J. Mol. Struct. (Theochem) 2005, 717:127-132.
20. González L., Mó O., Yáñez M. J. Comput. Chem. 1997, 18:1124-1135.
21. Aparicio F., Contreras R., Galvan M., Cedillo A. J. Phys. Chem. A 2003, 107:10098-10104.
22. Ignatov S.K., Sennikov P.G., Jacobi H.W., Razuvaev A.G., Schrems O. Phys. Chem. Chem. Phys. 2003, 5:496-505.
23. Akiya N., Savage P.E. J. Phys. Chem. A 2000, 104:4433-4440.
24. Akiya N., Savage P.E. J. Phys. Chem. A 2000, 104:4441-4448.
25. Vacha R., Slavicek P., Mucha M., Finlayson-Pitts B.J., Jungwirth P. J. Phys. Chem. A 2004, 108:11573-11579.
26. Martins-Costa M.T.C., Ruiz-López M.F. Chem. Phys. 2007, 332:341-347.
27. Rode B.M., Hofer T.S., Randolf B.R., Schwenk C.F., Xenides D., Vchirawongkwin V. Theor. Chem. Acc. 2006, 115:77-85.
28. Hofer T.S., Randolf B.R., Rode B.M. Molecular dynamics simulation methods including quantum effects. Solvation Effects on Molecules and Biomolecules: Computational Methods and Applications 2008, vol. 6:247-278. Springer.
29. Hofer T.S., Pribil A.B., Randolf B.R., Rode B.M. Adv. Quantum Chem. 2010, 59:213-246.
30. Kritayakornupong C., Vchirawongkwin V., Rode B.M. J. Phys. Chem. B 2010, 114:12883-12887.
31. Moin S.T., Lim L.H.V., Hofer T.S., Randolf B.R., Rode B.M. Inorg. Chem. 2011, 50:3379-3386.
32. Messner C.B., Hofer T.S., Randolf B.R., Rode B.M. Chem. Phys. Lett. 2011, 501:292-295.
33. Stillinger F.H., Rahman A. J. Chem. Phys. 1978, 68:666-670.
34. Bopp P., Jancso G., Heinzinger K. Chem. Phys. Lett. 1983, 98:129-133.
35. Fatmi M.Q., Hofer T.S., Randolf B.R., Rode B.M. J. Chem. Phys. 2005, 123:54514-54521.
36. Hofer T.S., Randolf B.R., Rode B.M. Phys. Chem. Chem. Phys. 2005, 7:1382-1387.
37. Dunning T.H. J. Chem. Phys. 1970, 53:2823-2833.
38. Magnusson E., Schaefer H.F. J. Chem. Phys. 1985, 83:5721-5726.
39. Moin S.T., Hofer T.S., Pribil A.B., Randolf B.R., Rode B.M. Inorg. Chem. 2010, 49:5101-5106.
40. Vchirawongkwin V., Kritayakornupong C., Rode B.M. J. Phys. Chem. B 2010, 114:11561-11569.
41. Mulliken R.S. J. Chem. Phys. 1955, 23:1841-1846.
42. Xenides D., Randolf B.R., Rode B.M. J. Chem. Phys. 2005, 122:4506-4515.
43. Yoo S., Zeng X.C., Xantheas S.S. J. Chem. Phys. 2009, 130:221102-221105.
44. Schmidt J., VandeVondele J., Kuo I.F.W., Sebastiani D., Siepmann J.I., Hutter J., Mundy C.J. J. Phys. Chem. B 2009, 113:11959-11964.
45. Todorova T., Seitsonen A.P., Hutter J., Kuo I.F.W., Mundy C.J. J. Phys. Chem. B 2006, 110:3685-3691.
46. Guidon M., Schiffmann F., Hutter J., VandeVondele J. J. Chem. Phys. 2008, 128:214104-214118.
47. Zhang C., Donadio D., Gygi F., Galli G. J. Chem. Theor. Comput. 2011, 7:1443-1449.
48. Berendsen H.J.C., Postma J.P.M., Gunsteren W.F.V., DiNola A., Haak J.R. J. Chem. Phys. 1984, 81:3610-3684.
49. Abrahams S.C., Collin R.L., Lipscomb W.N. Acta Cryst. 1951, 4:15-20.
50. Busing W.R., Levy H.A. J. Chem. Phys. 1965, 42:3054-3059.
51. Lu C.S., Hughes E.W., Giguére P.A. J. Am. Chem. Soc. 1941, 63:1507-1513.
52. Hofer T.S., Tran H.T., Schwenk C.F., Rode B.M. J. Comput. Chem. 2004, 25:211-217.
53. Hofer T.S., Rode B.M., Pribil A.B., Randolf B.R. Adv. Inorg. Chem. 2010, 62:143-175.
54. T.H. Tran, B.M. Rode, <>, 2002. http://www.molvision.com.
55. Lock A.J., Woutersen S., Bakker H.J. J. Phys. Chem. A 2001, 105:1238-1243.
56. Lock A.J., Woutersen S., Bakker H.J. Femtochemistry and Femtobiology 2001, Word Scientific, Singapore.
57. Taylor R.C., Cross P.C. J. Chem. Phys. 1956, 24:41-44.
58. Gigué P.A., Chen H. J. Raman Spectroc. 1984, 15:199-204.