In search for the negative polarizability states -: the EF1Σg+ state of hydrogen molecule

被引：6
作者：
Komasa, J [1 ]
机构：
[1] Adam Mickiewicz Univ Poznan, Dept Chem, PL-60780 Poznan, Poland
来源：
ADVANCES IN QUANTUM CHEMISTRY, VOL 48 | 2005年 / 48卷
关键词：
D O I：
10.1016/S0065-3276(05)48011-9
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 electric polarizability of the EF (1)Sigma(g)(+) state of the hydrogen molecule is computed by means of the variation-perturbation method. The wave functions are expanded in exponentially correlated Gaussian (ECG) basis. The most accurate to date, 600-term ECG functions are employed to represent the unperturbed state and functions of similar quality are used as the first-order perturbation correction functions for parallel and perpendicular components of the dipole polarizability. In the lowest rovibrational state the computed components are 27 for the parallel and -9.6 X 10(3) a.u. for the perpendicular polarizability; consequently, the predicted total polarizability has large negative value.
引用
收藏
页码：151 / 159
页数：9
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