Electron affinity of CH3 and BH3 and the structure of their anions

Polish Journal of Chemistry

Volumn 72, Issue 7 SUPPL., 1998, Pages 1604-1614

  Gutsev, G L ^a,b   Bartlett, R J ^a  

^a UNIVERSITY OF FLORIDA   (United States)

^b INSTITUTE OF PROBLEMS OF CHEMICAL PHYSICS   (Russian Federation)

Author keywords

Borane; Coupled cluster; Density functional theory; Many body perturbation theory; Methyl radical

Indexed keywords

EID: 0032356124     PISSN: 01375083     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (71)

1. Ellison G.B., Engelking P.C. and Lineberger W.C., J. Chem. Phys., 90, 2556 (1978).
2. Mickham-Jones C.T., Morgan S. and Ellison G.B., J. Chem. Phys., 90, 795 (1989).
3. Duke A.J., Chem. Phys. Lett., 21, 275 (1973).
4. Dressler F., Ahlrichs R., Staemmler V. and Kutzelnigg W., Theor. Chim. Acta, 30, 315 (1973).
5. Cederbaum L.S. and von Niessen W., Phys. Lett., A47,1974 (1974).
6. Ahlrichs R., Dressler F., Lischka H., Staemmler V. and Kutselnigg W., J. Chem. Phys., 62, 1235 (1975).
7. Williams J.E., Jr. and Streiwieser A., Jr., J.-Amer. Chem. Soc., 97, 2634 (1975).
8. Shurrat G.T. and Goddard W.A. III, Chem. Phys., 23, 39 (1977).
9. Marynick D.S. and Dixon D.A., Proc. Natl. Acad. Sci. USA, 74, 410 (1977).
10. Dykstra C., Hereid M., Lucchese R.R., Schafer H.F., III, and Meyer W., J. Chem. Phys., 67, 4071 (1977).
11. Kollmar H., J. Amer. Chem. Soc., 100, 2665 (1978).
12. Burdon J., Davies D.W. and del Conte G., J. Chem. Soc. Perkin Trans. II, 1205 (1979).
13. Lee T.J. and Schafer H.F., J. Chem. Phys., 83, 1784 (1985).
14. Kalcher J. and Janoschek R., Chem. Phys., 104, 251 (1986).
15. DeFrees D.J. and McLean A.D., J. Comput. Chem., 7, 321 (1986).
16. Baker J., Nobes R.H. and Radom L., J. Comput. Chem., 7, 349 (1986).
17. Lee T.J. and Rice J.E., Chem. Phys. Lett., 150, 406 (1988).
18. Ortiz J.V., J. Amer. Chem. Soc., 109, 5072 (1987).
19. Carmichael I., Chem. Phys., 116, 351 (1987).
20. Lee T.J., Rendell A.P. and Taylor P.R., J. Phys. Chem., 94, 5463 (1990).
21. Malmqvist P.A., Rendell A. and Roos B.O., J. Phys. Chem., 94, 5477 (1990).
22. Curtiss L.A., Raghavachari K., Trucks G.W. and Pople J.A., J. Chem. Phys., 94, 7221 (1991).
23. Kraemer W.P., Špirko V., Malmqvist P.-A. and Roos B.O., J. Mol. Spectrosc., 147, 526 (1991).
24. Ziegler T. and Gutsev G.L., J. Comput. Chem., 13, 70 (1992).
25. Mehlhorn A., Hess B.A., Jr. and Zahradnik R., J. Mol. Struct. (THEOCHEM), 277, 67 (1992).
26. Salzner U. and von Schleyer P., Chem. Phys. Lett., 199, 267 (1992).
27. Curtiss L.A., Raghavachari K. and Pople J.A., Chem. Phys. Lett., 214, 183 (1993).
28. Kalcher J. and Sax A.F., Chem. Rev., 94, 2291 (1994).
29. Ma N.L., Li W.-K., Chong D.P. and Ng C.Y., Chem. Phys., 179, 365 (1994)
30. Christodoulides A.A., McCorkle D.L. and Christophorou L.G., in: Electron-Molecule Interactions and Their Applications, Vol. 2, ed. L. G. Christophorou (Academic Press, New York, 1984) p.423.
31. Pople J.A., Schleyer P. v. R., Kaneti J. and Spitznagel G.W., Chem. Phys. Lett., 145, 359 (1988).
32. Dressler R. and Allan M., Chem. Phys. Lett., 118, 93 (1985).
33. Dressler R. and Allan M., J. Electron Spectrosc. Relat. Phenom., 41, 275 (1986).
34. Craul S.T. and Squires R.R., J. Amer. Chem. Soc., 111, 892 (1989).
35. Craul S.T. and Squires R.R., J. Amer. Chem. Soc., 112, 2506 (1990).
36. Mulligan D.E. and Jacox M.E., J. Chem. Phys., 47, 5146 (1967).
37. Pacansky J. and Bargon J., J. Amer. Chem. Soc., 97, 6896 (1975).
38. Jacox M.E., J. Mol. Spectrosc., 66, 272 (1977).
39. Holt P.L., McCurdy K.E., Weisman R.B., Adams J.S., Engel P.S., J. Chem. Phys., 81, 3349 (1984).
40. Kelly P.B. and Westre S.G., Chem. Phys. Lett., 151, 253 (1988).
41. Špirko V. and Kraemer W.P., J. Mol. Spectrosc., 147, 541 (1991).
42. Westre S.G., Liu X., Getty J.D. and Kelly P.B., J. Chem. Phys., 95, 8793 (1991).
43. Pacansky J., Koch W. and Miller M.D., J. Amer. Chem. Soc., 113, 317 (1991).
44. Stanton J.F., Bartlett R.J. and Lipscomb W.N., Chem. Phys. Lett., 138, 525 (1987).
45. Botschwina P., in Ion and Cluster Ion Spectroscopy and Structure ed. J. P. Mayer (Elsevier, Amsterdam, 1989) p. 76-81.
46. Shen M. and Schaefer H.F. III, J. Chem. Phys., 96, 2868 (1992).
47. Martin J.M.L. and Lee J.T., Chem. Phys. Lett., 200, 502 (1992).
48. Galbraith J.M., Vacek G. and Schaefer H.F. III, J. Mol. Struct., 300, 281 (1993).
49. Kaldor A. and Porter R.F., J. Amer. Chem. Soc., 93, 191 (1971).
50. Kawaguchi K., Butler J.E., Yamada C., Bauer S.H., Minowa T., Kanamori H. and Hirota E., J. Chem. Phys., 87, 2438 (1987).
51. Kawaguchi K., J. Chem. Phys., 96, 3411 (1992).
52. ACES II is a program product of the Quantum Theory Project, University of Florida. Stanton J.F., Gauss J., Watts J.D., Nooijen M., Oliphant N., Perera S.A., Szalay P.G., Lauderdale W.J., Gwaltney S.R., Beck S., Balkova A., Bernholdt D.E., Baeck K.-K., Rozyczko P., Sekino H., Huber C. and Bartlett R.J., Integral packages included are VMOL (Almlo̊f J. and Taylor P.R.), VPROPS (P. R. Taylor), and ABACUS (Helgaker H.J., Aa. Jensen, Jørgensen P. and Taylor P.R.).
53. Oliphant N. and Bartlett R.J., J. Chem. Phys., 100, 6550 (1994).
54. Bartlett R.J., Ann. Rev. Phys. Chem., 32, 359 (1981).
55. Purvis G.D. III and Bartlett R.J., J. Chem. Phys., 76, 1910 (1982).
56. Urban M., Noga J., Cole S.J. and Bartlett R.J., J. Chem. Phys., 83, 4041 (1985).
57. Bartlett R.J., Watts J.D., Kucharski S.A. and Noga J., Chem. Phys. Lett., 165, 513 (1990).
58. Fisch M.J., Pople J.A. and Binkley J.S., J. Chem. Phys., 80, 3265 (1984).
59. Widmark P.O., Malmqvist P.A. and Roos B.O., Theor. Chim. Acta, 77, 291 (1990).
60. Gutsev G.L., Leś A. and Adamowicz L., J. Chem. Phys., 100, 8925 (1994).
61. Gutsev G.L. and Adamowicz L., J. Chem. Phys., 102, 9309 (1995).
62. Gutsev G.L. and Bartlett R.J., J. Chem. Phys., 105, 8795 (1996).
63. Gutsev G.L. and Adamowicz L., J. Phys. Chem., 99, 13412 (1995).
64. Born M. and Oppenheimer R., Ann. Phys. (Leipzig), 84, 457 (1927).
65. Born M. and Huang K., Dynamical Theory of Crystal Lattices (Oxford University Press, Oxford, 1955).
66. Kołos W., Adv. Quantum Chem., 5, 99 (1970).
67. Essén H., Int. J. Quantum Chem., 12, 721 (1977).
68. Monkhorst H.J., Phys. Rev., A 36, 1544 (1987).
69. Herzberg G., Molecular Spectra and Molecular Structure. II. Infrared and Roman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), p. 207.
70. McCarthy W.J., Roehrig M.A., Qi-Qi Chem, Henderson G.L., Adamowicz L. and Kukolich S.G., J. Chem. Phys., 99, 7305 (1993).
71. Yamaguchi Y., Frish M.J., Lee T.J., Schaefer H.F. III and Binkley J.S., Theor. Chim. Acta, 69, 337 (1986).