ABINITIO POST-HARTREE-FOCK STUDIES ON MOLECULAR-STRUCTURE AND VIBRATIONAL IR-SPECTRUM OF FORMALDEHYDE

被引：0

作者：

KWIATKOWSKI, JS ^{[1
]}

LESZCZYNSKI, J ^{[1
]}

机构：

[1] UNIV M KOPERNIKA, INST PHYS, PL-87100 TORUN, POLAND

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1992年

关键词：

D O I：

暂无

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

High-level ab initio studies using the 6-311G(3df, 2p) basis set with electron correlation included at the second-order Moller-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.

引用

页码：421 / 426

页数：6

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