The equilibrium geometry, harmonic vibrational frequencies, and estimated ab initio limit for the barrier to planarity of the ethylene radical cation

Journal of Physical Chemistry A

Volumn 106, Issue 11, 2002, Pages 2671-2675

  Abrams, Micah L ^a   Valeev, Edward F ^a   Sherrill, C David ^a   Crawford, T Daniel ^b  

^a GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

^b VIRGINIA POLYTECHNIC INSTITUTE AND STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HARMONIC VIBRATIONAL FREQUENCIES;

CHEMICAL BONDS; CONFORMATIONS; GROUND STATE; MOLECULAR VIBRATIONS; QUANTUM THEORY;

POSITIVE IONS;

EID: 0037149770     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0134143     Document Type: Article

References (57)

1. Köppel, H.; Domcke, W.; Cederbsum, L.S.; von Niessen, W. J. Chem. Phys. 1978, 69, 4252.
2. Lorquet, A.J.; Lorquet, J.C. J. Chem. Phys. 1968, 49, 4955.
3. Dewar, M.J.S.; Rzepa, H.S. J. Am. Chem. Soc. 1977, 99, 7432.
4. Lathan, W.A.; Hehre, W.J.; Pople, J.A. J. Am. Chem. Soc. 1971, 93, 808.
5. Buenker, R.J.; Peyerimhoff, S.D.; Hsu, H.L. Chem. Phys. Lett. 1971, 11, 65.
6. Lathan, W.A.; Curtiss, L.A.; Hehre, W.J.; Lisle, J.B.; Pople, J.A. Prog. Phys. Org. Chem. 1974, 11, 175.
7. Rodwell, W.R.; Guest, M.F.; Clark, D.T.; Shuttleworth, D. Chem. Phys. Lett. 1977, 45, 50.
8. Handy, N.C.; Nobes, R.H.; Werner, H.-J. Chem. Phys. Lett. 1984, 110, 459.
9. Salhi-Benachenhou, N.; Engels, B.; Huang, M.-B.; Lunell, S. Chem. Phys. 1998, 236, 53.
10. Eriksson, L.A.; Lunell, S.; Boyd, R. J. Am. Chem. Soc. 1993, 115, 5, 6896.
11. Liu, Y.-J.; Huang, M.-B. J. Mol Struct. (THEOCHEM) 2001, 536, 133.
12. Toriyama, K.; Okazaki, M. Appl. Magn. Reson. 1996, 11, 47.
13. Toriyama, K.; Okazaki, M. Acta Chem. Scand. 1997, 51, 167.
14. Pollard, J.E.; Trevor, D.J.; Reutt, J.E.; Lee, Y.T.; Shirley, D.A. Chem. Phys. 1984, 81, 5302.
15. Somasundram, K.; Handy, N.C. J. Chem. Phys. 1986, 84, 2899.
16. Draves, J.A.; Taylor, W.S. University of Central Arkansas, Conway, AR, 2001, unpublished research.
17. (a) Feller, D. J. Chem. Phys. 1992, 96, 6104-6114.
18. (b) Feller, D. J. Chem. Phys. 1993, 98, 7059.
19. Helgaker, T.; Klopper, W.; Koch, H.; Noga, J. J. Chem. Phys. 1997, 106, 9639.
20. 1.
21. (a) Becke, A.D. J. Chem. Phys. 1993, 98, 5648.
22. (b) Lee, C.; Yang, W.; Parr, R.G. Phys. Rev. B 1988, 37, 785.
23. (c) Kohn, W.; Sham, L. J. Phys. Rev A 1965, 140, 1133.
24. (a) Møller, C.; Plesset, M.S. Phys. Rev. 1934, 46, 618.
25. (b) Szabo, A.; Ostlund, N.S. Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory; McGraw-Hill: New York, 1989.
26. Purvis, G.D., III; Bartlett, R.J. J. Chem. Phys. 1982, 76, 1910.
27. (a) Raghavachari, K.; Trucks, G.W.; Pople, J.A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479-483.
28. (b) Watts, J.D.; Gauss, J.; Bartlett, R.J. J. Chem. Phys. 1993, 98, 8718.
29. (a) Johnson, B.G.; Frisch, M. J. Chem. Phys. 1994, 100, 7429.
30. (b) Gauss, J.; Stanton, J.F.; Bartlett, R.J. J. Chem. Phys. 1991, 95, 2623.
31. (c) Watts, J.D.; Gauss, J.; Bartlett, R.J. J. Chem. Phys. 1993, 98, 8718.
32. (a) Huzinaga, S. J. Chem. Phys. 1965, 42, 1293.
33. (b) Dunning, T.H. J. Chem. Phys. 1970, 53, 2823.
34. Dunning, T.H. J. Chem. Phys. 1971, 55, 716.
35. Dunning, T.H. J. Chem. Phys. 1989, 90, 1007.
36. (a) Dunning, T.H. J. Chem. Phys. 1989, 90, 1007.
37. (b) Kendall, R.A.; Dunning, T.H., Jr.; Harrison, R.J. J. Chem. Phys. 1992, 96, 6796.
38. (a) Noga, J.; Bartlett, R.J. J. Chem. Phys. 1987, 86, 7041.
39. (b) Noga, J.; Bartlett, R.J. J. Chem. Phys. 1988, 89, 3401(E).
40. Handy, N.C.; Pople, J.A.; Head-Gordon, M.; Raghavachari, K.; Trucks, G.W. Chem. Phys. Lett. 1989, 164, 185.
41. Raghavachari, K.; Pople, J.A.; Replogle, E.S.; Head-Gordon, M. J. Phys. Chem. 1990, 94, 5579.
42. Woon, D.E.; Dunning, T.H., Jr. J. Chem. Phys. 1995, 103, 4572.
43. Perera, S.A.; Bartlett, R.J. Chem. Phys. Lett. 1993, 216, 606.
44. (a) Johnson, B.G.; Frisch, M.J. Chem. Phys. Lett. 1993, 216, 133.
45. (b) Stanton, J.F.; Gauss, J. Analytic evaluation of second derivatives of the energy: Computational strategies for the CCSD and CCSD(T) approximations. In Recent Advances in Computational Chemistry; Bartlett, R.J., Ed.; World Scientific: Singapore, 1997; Vol. 3 Recent Advances in Coupled-Cluster Methods, pp 49-79.
46. Crawford, T.D.; Sherrill, C.D.; Valeev, E.F.; Fermann, J.T.; Leininger, M.L.; King, R.A.; Brown, S.T.; Jansen, C.L.; Seidl, E.T.; Yamaguchi, Y.; Allen, W.D.; Xie, Y.; Vacek, G.; Hamilton, T.P.; Kellogg, C.B.; Remington, R.B.; Schaefer, H.F., III. PSI 3.0; PSITECH, Inc.: Watkinsville, GA, 1999.
47. Kong, J.; White, C.A.; Krylov, A.I.; Sherrill, C.D.; Adamson, R.D.; Furlani, T.R.; Lee, M.S.; Lee, A.M.; Gwaltney, S.R.; Adams, T.R.; Ochsenfeld, C.; Gilbert, A.T.B.; Kedziora, G.S.; Rassolov, V.A.; Maurice, D.R.; Nair, N.; Shao, Y.; Besley, N.A.; Maslen, P.E.; Dombroski, J.P.; Daschel, H.; Zhang, W.; Korambath, P.P.; Baker, J.; Byrd, E.F.C.; Van Voorhis, T.; Oumi, M.; Hirata, S.; Hsu, C.P.; Ishikawa, N.; Florian, J.; Warshel, A.; Johnson, B.G.; Gill, P.M.W.; Head-Gordon, M.; Pople, J.A. J. Comput. Chem. 2000, 21, 1532-1548.
48. ACESII is a program product of the Quantum Theory Project, University of Florida, Gainesville, FL, authored by Stanton, J.F.; Gauss, J.; Watts, J.D.; Nooijen, M.; Oliphant, N.; Perera, S.A.; Szalay, P.G.; Lauderdale, W.J.; Kucharski, S.A.; Gwaltney, S.R.; Beck, S.; Balková, A.; Bernholdt, D.E.; Baeck, K.K.; Rozyczko, P.; Sekino, H.; Hober, C.; Bartlett, R.J. Integral packages included are VMOL (Almlöf, J.; Taylor, P.R.), VPROPS (Taylor, P.) and ABACUS, (Helgaker, T.; Jensen, H.J.; Jørgensen, P.; Olsen, J.; Taylor, P.R.).
49. Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Zakrzewski, V.G.; Montgomery, J.A.; Stratmann, R.E.; Burant, J.C.; Dapprich, S.; Millam, J.M.; Daniels, A.D.; Kudin, K.N.; Strain, M.C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G.A.; Ayala, P.Y.; Cui, Q.; Morokuma, K.; Malick, D.K.; Rabuck, A.D.; Raghavachari, K.; Foresman, J.B.; Cioslowski, J.; Ortiz, J.V.; Stefanov, B.B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R.L.; Fox, D.J.; Keith, T.; Al-Laham, M.A.; Peng, C.Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P.M.W.; Johnson, B.G.; Chen, W.; Wong, M.W.; Andres, J.L.; Head-Gordon, M.; Replogle, E.S.; Pople, J.A. Gaussian 98, revision A.7; Gaussian, Inc.: Pittsburgh, PA, 1998.
50. Herzberg, G. Electronic Spectra and Electronic Structure of Polyatomic Molecules; Van Nostrand Reinhold: New York, 1966.
51. East, A.L.L.; Allen, W.D. J. Chem. Phys. 1993, 99, 4638.
52. (a) Thomas, J.R.; Deleeuw, B.J.; Vacek, G.; Schaefer, H.F. J. Chem. Phys. 1992, 98, 1336.
53. (b) Thomas, J.R.; Deleeuw, B.J.; Vacek, G.; Crawford, T.D.; Yamaguchi, Y.; Schaefer, H.F. J. Chem. Phys. 1993, 99, 403.
54. Valeev, E.F.; Császár, A.G.; East, A.L.L.; Allen, W.D.; Schaefer, H.F., III. J. Phys. Chem. A 2001, 105, 2716.
55. Mathematica, version 4.0; Wolfram Research, Inc.: Champaign, IL, 1999.
56. (a) Cooley, J.W. Math. Comput. 1961, 15, 363.
57. (b) Numerov, B. Publ. Obs. Cent. Ast. 1933, 2, 188.