Geometries of the Halocarbene anions HCF- and CF 2-: Ab initio calculation and Franck-Condon analysis

Journal of Molecular Structure: THEOCHEM

Volumn 672, Issue 1-3, 2004, Pages 133-139

  Liang, Jun ^a   Kong, Xianglei ^a   Zhang, Xianyi ^a   Li, Haiyang ^a,b  

^a ANHUI INSTITUTE OF OPTICS AND FINE MECHANICS   (China)

^b DALIAN INSTITUTE OF CHEMICAL PHYSICS   (China)

Author keywords

Ab initio calculations; Anions; Franck Condon analysis; Spectral simulation

Indexed keywords

ALKENE DERIVATIVE; CARBENOID; CHLORINE DERIVATIVE; FLUORINE DERIVATIVE;

AB INITIO CALCULATION; ARTICLE; CHEMICAL ANALYSIS; FRANCK CONDON ANALYSIS; GEOMETRY; QUANTUM THEORY; REACTION ANALYSIS; REACTION OPTIMIZATION; SIMULATION; X RAY PHOTOELECTRON SPECTROSCOPY;

EID: 1242306442     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2003.11.013     Document Type: Article

References (42)

1. Liang J., Kong X., Zhang X., Li H. Chem. Phys. 294:2003;85.
2. Lee E.P.F., Mok D.K.W., Dyke J.M., Chau F.T. J. Phys. Chem. A106:2002;10130.
3. Chau F.T., Dyke J.M., Lee E.P.F., Mok D.K.W. J. Chem. Phys. 115:2001;5816.
4. Wang D.C., Chau F.T., Mok D.K.W., Lee E.P.F., Beeching L., Ogden J.S., Dyke J.M. J. Chem. Phys. 114:2001;10682.
5. Schumm S., Gerhards M., Kleinermanns K. J. Phys. Chem. A104:2000;10648.
6. Mok D.K.W., Lee E.P.F., Chau F.T., Wang D.C., Dyke J.M. J. Chem. Phys. 113:2000;5791.
7. Lee E.P.F., Mok D.K.W., Dyke J.M., Chau F.T. Chem. Phys. Lett. 340:2001;348.
8. Chau F.T., Lee E.P.F., Mok D.K.W., Wang D.C., Dyke J.M., Electron J. Spectrosc. Relat. Phenom. 108:2000;75.
9. Dyke J.M., Gamblin S.D., Hooper N., Lee E.P.F., Morris A., Mok D.K.W., Chau F.T. J. Chem. Phys. 112:2000;6262.
10. Chau F.T., Wang D.C., Lee E.P.F., Dyke J.M., Mok D.K.W. J. Phys. Chem. A103:1999;4925.
11. Chau F.T., Dyke J.M., Lee E.P.F., Wang D.C., Electron J. Spectrosc. Relat. Phenom. 97:1998;33.
12. Chau F.T., Lee E.P.F., Wang D.C. J. Phys. Chem. A101:1997;1603.
13. Lee E.P.F., Dyke J.M., Mok D.K.W., Claridge R.P., Chau F.T. J. Phys. Chem. A105:2001;9533.
14. Davidson E.R. Barden W.T. Diradicals. 1982;Wiley, New York.
15. Brahms D.L.S., Dailey W.P. Chem. Rev. 96:1996;1585.
16. Murray K.K., Leopold D.G., Miller T.M., Lineberger W.C. J. Chem. Phys. 89:1988;5442.
17. weis B., Rosmus P., Yamashita K., Morokuma K. J. Chem. Phys. 92:1990;6635.
18. Schmidt T.W., Bacskay G.B., Kable S.H. Chem. Phys. Lett. 292:1998;80.
19. Suzuki T., Hirota E. J. Chem. Phys. 88:1988;6778.
20. Gilles M.K., Ervin K.M., Ho J., Lineberger W.C. J. Phys. Chem. 96:1992;1130.
21. Sendt K., Bacskay G.B. J. Chem. Phys. 112:2000;2227.
22. Breidung J., Thiel W. J. Mol. Spectrosc. 205:2001;28.
23. Matthews C.W. Can. J. Phys. 45:1967;2355.
24. Cameron M.R., Kable S.H., Bacskay G.B. J. Chem. Phys. 103:1995;4476.
25. Schwartz R.L., Davico G.E., Ramond T.M., Lineberger W.C. J. Phys. Chem. A103:1999;8213.
26. Gutsev G.L., Ziegler T. J. Phys. Chem. 95:1991;1220.
27. Coon J.B., Dewames R.E., Loyd C.M. J. Mol. Spectrosc. 8:1962;285.
28. Sharp T.E., Rosenstock H.M. J. Chem. Phys. 41:1964;3453.
29. Kupka H., Cribb P.H. J. Chem. Phys. 85:1986;1303.
30. Doktorov E.V., Malkin I.A., Manko V.I. J. Mol. Spectrosc. 56:1975;1.
31. Doktorov E.V., Malkin I.A., Manko V.I. J. Mol. Spectrosc. 64:1977;302.
32. Faulkner T.R., Richardson F.S. J. Chem. Phys. 70:1979;1201.
33. Chen K.M., Pei C.C. Chem. Phys. Lett. 165:1990;532.
34. Warshel A. J. Chem. Phys. 62:1975;214.
35. Warshel A., Karplus M. Chem. Phys. Lett. 17:1972;7.
36. Warshel A., Karplus M. J. Am. Chem. Soc. 96:1974;5677.
37. Chen P. Ng C.Y., Baer T., Powis I. Photoelectron spectroscopy of reactive intermediates. Unimolecular and Bimolecular Reaction Dynamics. 1994;371 Wiley, New York.
38. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farks, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Cliffoird, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombem, P.M.W. Gill, B.G. Johnson, W. Chen, M.W. Wong, J.L. Andres, M. Head-Gordon, E.S. Replogle and J.A. Pople, GAUSSIAN03, Gaussian, Inc., Pittsburgh, PA, 2003.
39. Botschwina P., Schulz B., Horn M., Matuschewski M. Chem. Phys. 190:1995;345.
40. Serrano-Andres L., Forsberg N., Malmqvist P.A. J. Chem. Phys. 108:1998;7202.
41. Takeshita K., Shida N. Chem. Phys. 210:1996;461.
42. Xie D., Guo H. Chem. Phys. Lett. 307:1999;109.