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Digitale Medien

Ab initio post-Hartree-Fock studies on molecular structure and vibrational IR spectrum of formaldehyde (1992)

Kwiatkowski, Józef S. ; Leszczyński, Jerzy

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 44 (1992), S. 421-426

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Details

ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: High-level ab initio studies using the 6-31 IG(3df, 2p) basis set with electron correlation included at the second-order Møller-Plesset perturbation theory are reported. At this level, full geometry optimization was performed, followed by calculation of the vibrational IR spectrum. Predicted molecular parameters (bond lengths, bond angles, dipole moment, rotational constants) and vibrational IR spectra (harmonic wavenumbers, absolute intensities) of formaldehyde and its deuterated species agree very well with the experimental data. © 1992 John Wiley & Sons, Inc.

Zusätzliches Material: 4 Tab.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560440837

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