AB-INITIO CALCULATIONS OF THE PROPERTIES OF NO+ IN ITS GROUND ELECTRONIC-STATE X(1)SIGMA(+)

被引：22

作者：

FEHER, M

MARTIN, PA

机构：

[1] Institut für Physikalische Chemie, Universität Basel, CH-4056 Basel

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 215卷 / 06期

关键词：

D O I：

10.1016/0009-2614(93)89356-M

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 potential energy curves, dipole, quadrupole, octopole and hexadecapole moment functions of the ground X(1) Sigma(+) state of NO+ have been calculated at Hartree-Fock, CASSCF, MR-CI and MP2 levels using a [8s6p3d] basis set. In addition, dipole polarisabilities have also been calculated al the HF and MP2 level. Results for the quadrupole moment and dipole polarisabilities compare favourably with recent experimental results from the spectroscopy of NO Rydberg states.

引用

页码：565 / 570

页数：6

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