A DERIVATION OF MOLECULAR VIBRATIONAL-ROTATIONAL HAMILTONIANS

被引:3
作者
CALOGERACOS, A [1 ]
CASTILLEJO, L [1 ]
机构
[1] UCL, DEPT PHYS & ASTRON, LONDON WC1E 6BT, ENGLAND
关键词
D O I
10.1080/00268979300103081
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
The problem of collective molecular coordinates is examined within the Hamiltonian formalism by enlarging the number of degrees of freedom and transforming the model to a gauge theory (a theory where the solutions to the equations of motion include arbitrary functions of time). It turns out that in the case of a nonlinear molecule and within the harmonic approximation the most appropriate gauge fixing conditions are the Eckart conditions; thus the Wilson-Howard Hamiltonian is derived. The case of a linear molecule is examined as a second application, and it is found that there are two reasonable gauge choices. The question of the linear molecule as the limiting case of a nonlinear one is also elucidated.
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页码:1359 / 1376
页数:18
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