Vibrational properties of polyatomic molecules by quantum chemical methods
作者:
TaharBen Lakdar,
Eliane Taillandier,
Gaston Berthier,
期刊:
Molecular Physics
(Taylor Available online 1980)
卷期:
Volume 39,
issue 4
页码: 881-894
ISSN:0026-8976
年代: 1980
DOI:10.1080/00268978000100761
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
Force constants and dipole moment derivatives have been computed for the molecules CH3X(X=F, Cl, Br, I) using MO wavefunctions with pseudo-potentials for the interaction between the inner shell and valence electrons. The values obtained at the SCF approximation level from a set of gaussian valence orbitals contracted in double-zeta form and enriched with polarization functions compare well with experimental assignments of force and interaction constants, as well as integrated intensities from infrared data. The transferability of atomic force fields and polar tensors (second derivatives of total energies and first derivatives of dipole moments with respect to atomic displacements in cartesian coordinates) is discussed.
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