Symmetry numbers and chemical reaction rates

Theoretical Chemistry Accounts

Volumn 118, Issue 4, 2007, Pages 813-826

  Fernández Ramos, Antonio ^a   Ellingson, Benjamin A ^b   Meana Pañeda, Rubén ^a   Marques, Jorge M C ^c   Truhlar, Donald G ^b  

^a UNIVERSITY OF SANTIAGO DE COMPOSTELA   (Spain)

^b University of Minnesota   (United States)

^c UNIVERSITY OF COIMBRA   (Portugal)

Author keywords

Chemical reactions; Chiral molecules; Internal rotation; Multiple conformers; Symmetry numbers; Transition state theory

Indexed keywords

EID: 35348920647     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-007-0328-0     Document Type: Article

References (26)

1. Eyring H (1935). J Chem Phys 3: 107-115
2. Evans MG and Polanyi M (1935). Trans Faraday Soc 31: 875-894
3. Truhlar GG, Isaacson AD, Garrett BC (1985) Theory of chemical reaction dynamics. In: Baer M (ed) CRC Press, Boca Raton, vol 4, pp 65-137
4. Truhlar DG, Garrett BC and Klippenstein SJ (1996). J Phys Chem 100: 12771-12800
5. Fernández-Ramos A, Ellingson BA, Garrett BC and Truhlar DG (2007). Rev Comp Chem 23: 125-232
6. Garrett BC, Truhlar DG (1998) Encyclopedia of computational chemistry. In: Schleyer PvR, Allinger NL, Clark T, Gasteiger J, Kollman PA, Schaefer III HF (eds) Wiley, Chichester, vol. 5, pp. 3094-3104
7. Pollak E and Pechukas PJ (1978). J Am Chem Soc 100: 2984-2991
8. Coulson DR (1978). J Am Chem Soc 100: 2992-2996
9. Herzberg G (1950) Molecular spectra and molecular structure: spectra of diatomic molecules, 2nd edn, Van Nostrand D (ed) Princeton, NJ, pp. 132-139
10. McQuarrie DA (2000). Statistical mechanics. University Science Books, Sausalito
11. Wilson EB (1935). J Chem Phys 3: 276-85
12. Bunker P, Jensen P (1998) Molecular symmetry and spectroscopy. Edited by NRC Research press, 2nd edn
13. Chakraborty A, Truhlar DG, Bowman JM and Carter S (2004). J Chem Phys 121: 2071-2084
14. Truhlar DG (1976). J Chem Phys 65: 1008-1010
15. Dennison DM (1927). Proc Roy Soc Lond Ser A 115: 483-486
16. Schatz GC and Kuppermann A (1976). J Chem Phys 65: 4668-4692
17. Truhlar DG and Abdallah J (1974). Phys Rev A 9: 297-300
18. Hu W-P, Rossi I, Corchado JC and Truhlar DG (1997). J Phys Chem A 101: 6911-6921
19. Truhlar DG (1991). J Comput Chem 12: 266-270
20. Chuang YY, Radhakrishnan ML, Fast PL, Cramer CJ and Truhlar DG (1999). J Phys Chem A 103: 4893-4909
21. Chuang YY, Truhlar DG (2000) J Chem Phys 112: 1221-1228;
22. Chuang YY, Truhlar DG J Chem Phys (2004) 121: 7036(E)
23. Chuang YY, Truhlar DG J Chem Phys (2006) 124: 179903(E)
24. Ellingson BA, Lynch VA, Mielke SL and Truhlar DG (2006). J Chem Phys 125: 84305-84317
25. http://www.en.wikipedia.org/wiki/Tartaric_acid
26. http://www.en.wikipedia.org/wiki/Diastereomer