CONFIGURATION INTERACTION AND A NEW ASSIGNMENT FOR THE 2ND IONIZATION-POTENTIAL OF DINITROGEN TETROXIDE

被引：7

作者：

HARCOURT, RD

机构：

[1] Department of Physical Chemistry, University of Melbourne, Parkville

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 61卷 / 01期

关键词：

D O I：

10.1016/0009-2614(79)85077-0

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：

A simplified CI wavefunction for the ground state of N2O4 which models the C1|...(6ag)2(6b1u)0| + C2|...(6ag)0 (6b1u)2| wavefunction of an all-electron treatment, is used to provide a 1Ag → 2B1u designation for the second ionization potential observed at 12.4 eV. Assignments from previous studies to either 1au or 4b3g ionization have been obtained from a single-configuration description for the ground state. © 1979.

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页码：25 / 29

页数：5

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