CI INVESTIGATIONS ON THE AIN MOLECULE

被引：23

作者：

PELISSIER, M

MALRIEU, JP

机构：

[1] Laboratoire de Physique Quantique, Université Paul Sabatier, 31077 Toulouse Cedex, 118, route de Narbonne

来源：

JOURNAL OF MOLECULAR SPECTROSCOPY | 1979年 / 77卷 / 02期

关键词：

D O I：

10.1016/0022-2852(79)90112-7

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

The six lowest states, dissociating into the (2P)Al(4S)N and (2P)Al(2D)N atomic states, are calculated using a nonempirical pseudopotential for the representation of the atomic cores and an extensive CI. The ground state is assigned as 3Π, but the 1Σ+ and 3Σ- minima are less than 0.5 eV higher. The results are compared with the few experimental data. © 1979.

引用

页码：322 / 327

页数：6

共 17 条

[1] NON-EMPIRICAL PSEUDOPOTENTIALS FOR MOLECULAR CALCULATIONS .1. PSIBMOL ALGORITHM AND TEST CALCULATIONS [J].