The quality of ab initio quantum mechanical prediction of vibrational transition dipole directions and infrared intensities

Journal of Molecular Structure

Volumn 410-411, Issue , 1997, Pages 331-337

  Keresztury, Gábor ^a   Paizs, Béla ^a  

^a CTRL RES INSTITUTE FOR CHEMISTRY   (Hungary)

Author keywords

Ab initio calculations; Infrared intensities; Vibrational transition moments

Indexed keywords

EID: 12644305888     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-2860(96)09659-7     Document Type: Conference Paper

References (11)

1. G. Fogarasi and P. Pulay, in J.R. Durig (Ed.), Vibrational Spectra and Structure, Vol. 14, Elsevier, Amsterdam, 1985, Chapter 3, pp. 125-219.
2. P. Pulay, G. Fogarasi, X. Zhou and P.W. Taylor, Vibr. Spectrosc., 1 (1990) 159.
3. G. Fogarasi, J. Mol. Struct., Spectrochim. Acta, Part A, in press.
4. J. Michl and E.W. Thulstrup, Spectroscopy with Polarized Light. Solute Alignment by Photoselection in Liquid Crystals, Polymers and Membranes, VCH, New York, 1986.
5. G. Keresztury and M.P. Marzocchi, Chem. Phys., 6 (1974) 117.
6. B. Jordanov, R. Nentchovska and B. Schrader, J. Mol. Struct., 297 (1993) 401.
7. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. DeFrees, J. Baker, J.J.P. Stewart, M. Head-Gordon, C. Gonzalez, and J.A. Pople, GAUSSIAN 94, Gaussian Inc., Pittsburgh, PA, 1995.
8. J.L. Dunkan, D.C. McKeen and P.D. Malinson, J. Mol. Struct., 45 (1973) 221.
9. T. Nakanaga, S. Kondo and S. Saeki, J. Chem. Phys., 70 (1979) 2471.
10. G. Keresztury, J. Mol. Struct, 46 (1978) 127.
11. G. Keresztury, S. Holly, J. Varga, G. Besenyei, A. Wang and J.R. Durig, Spectrochim. Acta, Part A, 49 (1993) 2007.