Vibrational spectra of difluoromethanimine CF2NH calculated from an ab initio CI quartic force field

Journal of Molecular Structure: THEOCHEM

Volumn 594, Issue 3, 2002, Pages 173-178

  Pouchan, Claude ^a   Gelize Duvignau, Michel ^a  

^a UNIVERSITÉ DE PAU ET DES PAYS DE L'ADOUR   (France)

Author keywords

Anharmonic potential energy surface; Difluoromethanimine; Isotopmer; Quartic force field; Vibrational spectrum

Indexed keywords

DIFLUOROMETHANIMINE; FLUORINE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; ELECTRIC FIELD; ENERGY; FORCE; INFRARED RADIATION; SPECTROSCOPY; THEORY; VIBRATION;

EID: 0037131110     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(02)00277-4     Document Type: Article

References (16)

1. H. Bürger, G. Pawalke, J. Chem. Soc., Chem. Commun. (1988) 105.
2. G. Pawelke, R. Dammel, W. Poll, Z. Naturforsch. 47b (1992) 351.
3. H. Bürger, R. Kuna, G. Pawelke, S. Sommer, W. Thiel, Z. Naturforsch. 47a (1992) 475.
4. P. Groner, H. Nanaie, J.R. Durig, D.D. Des Marteau, J. Chem. Phys. 89 (1988) 3983.
5. K. MölIer, M. Winnewisser, G. Pawelke, H. Bürger, J. Mol. Struct. 190 (1988) 343.
6. P. Groner, J.R. Durig, D.D. Des Marteau, J. Chem. Phys. 105 (1996) 7263.
7. H.G. Mack, B. Steger, H. Oberhammer, Chem. Phys. Lett. 129 (1986) 582.
8. R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople, J. Chem. Phys. 72 (1980) 650.
9. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kundin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Patersson, P.Y. Ayala, Q. Morokuma, K. Cui, 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, M. Challacombe, P.M.W. Gill, B. Jonhson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, GAUSSIAN 98, Revision A.6, Gaussian inc., Pittsburgh, PA, 1998.
10. E.B. Wilson Jr., J.C. Decius, P.C. Cross, Molecular Vibration, Mc Graw-Hill, New York, 1995.
11. M. Papailhou, Thès de doctorat de l'Université de Pau et des Pays de l'Adour, 1989.
12. C. Pouchan, K. Zaki, J. Chem. Phys. 107 (1997) 342.
13. H. Dupin, I. Baraille, C. Larrieu, A. Dargelos, Chem. Phys 256 (2000) 7.
14. C. Pouchan, M. Aouni, D. Bégué, Chem. Phys. Lett. 334 (2001) 352.
15. D. Bégué, Ph. Carbonnière, C. Pouchan, J. Phys. Chem. A 105 (2001) 11379.
16. E.R. Davidson, J. Comput. Phys. 17 (1975) 87.