Beyond the harmonic approximation: Impact of anharmonic molecular vibrations on the thermochemistry of silicon hydrides

Journal of Physical Chemistry A

Volumn 106, Issue 31, 2002, Pages 7204-7215

  Katzer, Gernot ^a   Sax, Alexander F ^a  

^a UNIVERSITY OF GRAZ   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR COMPUTATIONS;

APPROXIMATION THEORY; ENTHALPY; ENTROPY; FREE ENERGY; HARMONIC ANALYSIS; QUANTUM THEORY; SILANES; SPECIFIC HEAT; THERMODYNAMICS;

MOLECULAR VIBRATIONS;

EID: 0037044065     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0257810     Document Type: Article

References (33)

1. Wilson, E.B., Jr.; Decius, J.D.; Cross, P.C. Molecular Vibrations; Dover Publications: Mineola, New York, 1980.
2. Lister, D.G.; Macdonald, J.N.; Owen, N.L. Internal Rotation and Inversion; Academic Press: New York, 1978.
3. Pitzer, K.S.; Gwinn, W.D. J. Chem. Phys. 1942, 10, 428-440.
4. Pitzer, K.S. J. Chem. Phys. 1946, 14, 239-243.
5. Kilpatrick, J.E.; Pitzer, K.S. J. Chem. Phys. 1946, 14, 239-243.
6. Pitzer, K.S. J. Chem. Phys. 1944, 12, 310-314.
7. Witschel, W. Chem. Phys. Lett. 1980, 71, 131-134.
8. Witschel, W. Chem. Phys. 1980, 50, 265-271.
9. Witschel, W.; Bohmann, J. J. Phys. A: Math. Gen. 1980, 13, 2735-2750.
10. Gibson, W.G. J. Phys. A: Math. Gen. 1984, 17, 1877-1890.
11. Ayala, P.Y.; Schlegel, H.B. J. Chem. Phys. 1998, 108, 2314-2325.
12. JANAF Thermochemical Tables, 3rd ed.; J. Phys. Chem. Ref Data 1985, 14, Suppl. No. 1.
13. Sax, A.F.; Kalcher, J. J. Phys. Chem. 1991, 95, 1768-1783.
14. Katzer, G.; Ernst, M.; Sax, A.F.; Kalcher, J. J. Phys. Chem. A 1997, 101, 3942.
15. Swihart, M.T.; Girshick, S.L. J. Phys. Chem. B 1999, 103, 64-76.
16. Feller, D.; Dixon, D.A. J. Phys. Chem. A 1999, 103, 6413-6419.
17. Martin, J.M.L.; Taylor, P.R. J. Phys. Chem. A 1999, 103, 4427-4431.
18. East, A.L.L.; Radom, L. J. Chem. Phys. 1997, 106, 6655-6674.
19. Kilpatrick, J.E.; Pitzer, K.S.; Spitzer, R. J. Am. Chem. Soc. 1947, 69, 2483-2488.
20. Katzer, G.; Sax, A.F. submitted to J. Chem. Phys.
21. Knyazev, V.D.; Tsang, W. J. Phys. Chem. A 1998, 102, 9167-9176.
22. Knyazev, V.D. J. Phys. Chem. A 1998, 102, 3916-3922.
23. McClurg, R.B.; Flagan, R.C.; Goddard, W.A., III J. Chem. Phys. 1997, 106, 6675-6680.
24. Marston, C.C.; Balint-Kurti, G.G. J. Chem. Phys. 1989, 91, 3571-3576.
25. Isaacson, A.D.; Truhlar, D.G. J. Chem. Phys. 1981, 75, 4090-4094.
26. Burkhard, D.G.; Dennison, D.M. J. Mol. Spectrosc. 1959, 3, 299-344.
27. Muñoz-Caro, C.; Niño, A.; Senent, M.L. Chem. Phys. Lett. 1997, 273, 135-140.
28. Katzer, G.; Sax, A.F. to be published.
29. Herbst, E.; Messer, J.K.; de Lucia, F.C.; Helminger, P. J. Mol. Spectrosc. 1984, 108, 42.
30. Schmidt, M.W.; Baldridge, K.K.; Boatz, J.A.; Jensen, J.H.; Koseki, S.; Gordon, M.S.; Nguyen, K.A.; Windus, T.L.; Elbert, S.T. QCPE Bull. 1990, 10, 52.
31. MOLPRO is a package of ab initio programs written by Werner, H.-J. and Knowles, P.J. with contributions from the following: Almlöf, J.; Amos, R.D.; Deegan, M.J.O.; Elbert, S.T.; Hampel, C.; Meyer, W.; Peterson, K.; Pitzer, R.; Stone, A.J.; Taylor, P.R.
32. Janoschek, R.; Sax, A.F.; Halevi, E. Isr. J. Chem. 1983, 23, 58.
33. Katzer, G.; Sax, A.F.; Kalcher, J. J. Phys. Chem. A 1999, 103, 7894-7899.