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Ab initio post‐Hartree–Fock studies on molecular structure and vibrational IR spectrum of formaldehyde
Author(s) -
Kwiatkowski Józef S.,
Leszczyński Jerzy
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560440837
Subject(s) - chemistry , ab initio , bond length , formaldehyde , dipole , basis set , molecular geometry , electronic correlation , hartree–fock method , molecular physics , perturbation theory (quantum mechanics) , ab initio quantum chemistry methods , computational chemistry , infrared , atomic physics , molecule , density functional theory , physics , quantum mechanics , organic chemistry
High‐level ab initio studies using the 6‐31 IG(3 df , 2 p ) 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.