The molecular structure, spin-vibronic energy levels, and thermochemistry of CH3O.

Journal of Molecular Structure

Volumn 780-781, Issue SPEC. ISS., 2006, Pages 163-170

  Marenich, Aleksandr V ^a   Boggs, James E ^a  

^a UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

CH3O; Jahn Teller effect; Methoxy; Molecular structure; Spin orbit splitting; Thermochemistry; Vibronic

Indexed keywords

AROMATIC COMPOUNDS; CHEMICAL BONDS; CORRELATION METHODS; EIGENVALUES AND EIGENFUNCTIONS; EXTRAPOLATION; HAMILTONIANS; HARMONIC ANALYSIS;

CH3O; JAHN-TELLER EFFECT; METHOXY; SPIN-ORBIT SPLITTING; THERMOCHEMISTRY; VIBRONIC;

MOLECULAR STRUCTURE;

EID: 29544436951     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2005.06.046     Document Type: Article

References (47)

1. S.D. Brossard, P.G. Carrick, E.L. Chappell, S.C. Hulegaard, and P.C. Engelking J. Chem. Phys. 84 1986 2459
2. J.H. Seinfeld, and S.N. Pandis Atmospheric Chemistry and Physics: From Air Pollution to Climate Change 1998 Wiley New York
3. W. Tsang, and R.F. Hampson J. Phys. Chem. Ref. Data 15 1986 1087
4. I.B. Bersuker Chem. Rev. 101 2001 1067
5. A.V. Marenich, and J.E. Boggs J. Chem. Phys. 122 2005 024308
6. A.V. Marenich, and J.E. Boggs Chem. Phys. Lett. 404 2005 351
7. T.A. Barckholtz, and T.A. Miller Int. Rev. Phys. Chem. 17 1998 435
8. M.E. Jacox J. Phys. Chem. Ref. Data 32 2003 1
9. L.V. Gurvich, I.V. Veyts, and C.B. Alcock Thermodynamic Properties of Individual Substances Fourth ed. 1991 Hemisphere New York
10. J. Berkowitz, G.B. Ellison, and D. Gutman J. Phys. Chem. 98 1994 2744
11. B. Ruscic, personal communication, 2004.
12. B. Ruscic, J.E. Boggs, A. Burcat, A.G. Császár, J. Demaison, R. Janoschek, J.M.L. Martin, M.L. Morton, M.J. Rossi, J.F. Stanton, P.G. Szalay, P.R. Westmoreland, F. Zabel, T. Bérces, J. Phys. Chem. Ref. Data 34 (2005) 573.
13. V.E. Tumanov, and E.T. Denisov Kinet. Catalysis 45 2004 621
14. J.L. Holmes, and F.P. Lossing Int. J. Mass. Spectrom. 58 1984 113
15. T.M. Ramond, G.E. Davico, R.L. Schwartz, and W.C. Lineberger J. Chem. Phys. 112 2000 1158
16. M. Meot-Ner (Mautner), and L.W. Sieck J. Phys. Chem. 90 1986 6687
17. V.F. DeTuri, and K.M. Ervin J. Phys. Chem. A 103 1999 6911
18. D.L. Osborn, D.J. Leahy, E.M. Ross, and D.M. Neumark Chem. Phys. Lett. 235 1995 484
19. C.W. Bauschlicher Jr., S.R. Langhoff, and S.P. Walch J. Chem. Phys. 96 1992 450
20. M.R. Zachariah, P.R. Westmoreland, D.R. Burgess Jr., W. Tsang, and C.F. Melius J. Phys. Chem. 100 1996 8737
21. L.A. Curtiss, K. Raghavachari, P.C. Redfern, V. Rassolov, and J.A. Pople J. Chem. Phys. 109 1998 7764
22. R. Janoschek, and M.J. Rossi Int. J. Chem. Kinet. 34 2002 550
23. N.D.K. Petraco, W.D. Allen, and H.F. Schaefer III J. Chem. Phys. 116 2002 10229
24. U. Höper, P. Botschwina, and H. Köppel J. Chem. Phys. 112 2000 4132
25. P.R. Bunker, and P. Jensen Molecular Symmetry and Spectroscopy Second ed. 1998 NRC Research Press Ottawa, Ontario, Canada
26. R.L. Flurry Jr. Symmetry Groups 1980 Prentice-Hall Englewood Cliffs, New Jersey
27. V.V. Sliznev ANOCOR 2002 Ivanovo State University of Chemistry and Technology Ivanovo, Russia
28. V.G. Solomonik Doctor in Chemistry Thesis 1993 Moscow State University Moscow, Russia
29. J.F. Stanton, and J. Gauss J. Chem. Phys. 101 1994 8938
30. T.H. Dunning Jr. J. Chem. Phys. 90 1989 1007
31. R.A. Kendall, T.H. Dunning Jr., and R.J. Harrison J. Chem. Phys. 96 1992 6796
32. D.E. Woon, and T.H. Dunning Jr. J. Chem. Phys. 103 1995 4572
33. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 02/25/04, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact Karen Schuchardt for further information.
34. K. Raghavachari, G.W. Trucks, J.A. Pople, and M. Head-Gordon Chem. Phys. Lett. 157 1989 479
35. G. Tarczay, A.G. Császár, W. Klopper, and H.M. Quiney Mol. Phys. 99 2001 1769
36. J.F. Stanton, J. Gauss, J.D. Watts, W.J. Lauderdale, and R.J. Bartlett Int. J. Quantum Chem., Quantum Chem. Symp. 26 1992 879
37. H. Nakano J. Chem. Phys. 99 1993 7983
38. D.G. Fedorov, S. Koseki, M.W. Schmidt, and M.S. Gordon Int. Rev. Phys. Chem. 22 2003 551
39. M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S.J. Su, T.L. Windus, M. Dupuis, and J.A. Montgomery J. Comput. Chem. 14 1993 1347
40. M.W. Chase Jr., NIST-JANAF thermochemical tables, Fourth ed., J. Phys. Chem. Ref. Data Monograph No 9 (1998).
41. D. Feller J. Chem. Phys. 98 1993 7059
42. A. Halkier, T. Helgaker, P. Jørgensen, W. Klopper, and J. Olsen Chem. Phys. Lett. 302 1999 437
43. T. Helgaker, W. Klopper, H. Koch, and J. Noga J. Chem. Phys. 106 1997 9639
44. A.G. Császár, G. Tarczay, M.L. Leininger, O.L. Polyansky, J. Tennyson, and W.D. Allen J. Demaison K. Sarka E.A. Cohen Spectroscopy from Space, NATO Science Series, II: Mathematics, Physics and Chemistry vol. 20 2001 317
45. A.V. Marenich, and J.E. Boggs J. Chem. Phys. 119 2003 10105
46. R.A. Fletcher, and G. Pilcher Trans. Faraday Soc. 66 1970 794
47. J.H.S. Green Chem. Ind. (London) 1960 1215