Reduced Radial Curves of Diatomic Molecules

被引:2
|
作者
Spirko, Vladimir [1 ]
机构
[1] Czech Acad Sci, Inst Organ Chem & Biochem Pri, Prague 16610 6, Czech Republic
关键词
POTENTIAL-ENERGY CURVE; DIPOLE-MOMENT FUNCTION; TRANSITION-PROBABILITIES; ELECTRONIC STATES; HF; SURFACES; CO;
D O I
10.1021/acs.jctc.3c00622
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 prospect of using the concept of a universal reduced potential energy curve (RPC) for a broader class of radial molecular functions is explored by performing appropriate model calculations for the electric dipole moment functions of the hydrogen halides HF, HCl, and HBr. The reduced radial functions of the model systems, constructed from their best available theoretical approximants, coincide so closely that they can be used as few-parameter universal representations of functions available in the literature. Given the mathematical nature of the problem addressed here, the results are not limited to the functions studied but can be applied equally well to all radial molecular functions that have similar shapes, such as electric quadrupole moment and dipole polarizability functions.
引用
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页码:7324 / 7332
页数:9
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