A VARIATION PERTURBATION CALCULATION OF PSEUDOSTATES AND POLARIZABILITIES FOR CO AND NO

被引：4

作者：

MALEGAT, L ^{[1
]}

VINCKE, M ^{[1
]}

GILLAN, C ^{[1
]}

LEDOURNEUF, M ^{[1
]}

机构：

[1] QUEENS UNIV BELFAST, DEPT APPL MATH & THEORET PHYS, BELFAST BT7 1NN, ANTRIM, NORTH IRELAND

来源：

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS | 1992年 / 25卷 / 03期

关键词：

D O I：

10.1088/0953-4075/25/3/019

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

Molecular pseudostates, needed to describe the induced polarization in electron-molecule scattering, are computed by a variation-perturbation method. Polarizabilities are obtained as a by-product. The emphasis is put on the definition of an optimal atomic basis set: a new procedure for generating the polarization functions required to complement a standard basis is presented, tested and discussed. The method is applied to the ground states of CO and NO. The resulting polarizabilities are within 10% of the experimental values, in accordance with our neglect of correlation in the unperturbed state.

引用

页码：727 / 739

页数：13

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