Theory of rotation and torsion spectra for a semi-rigid model of molecules with an internal rotor ofC2vsymmetry
作者:
A. Bauder,
E. Mathier,
R. Meyer,
M. Ribeaud,
Hs.H. Günthard,
期刊:
Molecular Physics
(Taylor Available online 1968)
卷期:
Volume 15,
issue 6
页码: 597-614
ISSN:0026-8976
年代: 1968
DOI:10.1080/00268976800101501
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
The theory of the rotation-internal rotation spectra for a rather general class of molecules with an internal rotor of the symmetryC2vis developed in the semi-rigid model approximation. Analytical expressions for the classical and quantum-mechanical hamiltonian are given. It is shown that the energy matrix may be analytically calculated in an appropriate zeroth-order basis composed of rotational and trigonometric wave functions. Symmetry properties of the hamiltonian are given and used extensively in factoring the energy matrix. The irreducible blocks of this matrix are of infinite order. The asymptotic behaviour of the matrix elements far from the diagnoal is shown to beO(ηn) (η< 1;nis the distance from the main diagonal), which is of decisive importance in the numerical diagonalization of such matrices.
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