AN ABINITIO CONFIGURATION-INTERACTION STUDY OF THE EXCITED-STATES OF THE NA4 CLUSTER - ASSIGNMENT OF THE ABSORPTION-SPECTRUM

被引：65
|
作者：
BONACICKOUTECKY, V
FANTUCCI, P
KOUTECKY, J
机构：
[1] Institut für Physikalische und Theoretische Chemie, Freie Universität Berlin, D-1000 Berlin 33
来源：
CHEMICAL PHYSICS LETTERS | 1990年 / 166卷 / 01期
关键词：
D O I：
10.1016/0009-2614(90)87045-S
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 vertical spectra for excited states of the Na4 cluster in its rhombus geometry and in its distorted tetrahedron geometry have been determined by ab initio large-scale CI methods. The excitation energies of optically allowed states for the rhombic structure are in good agreement with the spectroscopic transitions obtained from optical response experiments. The results are used to make structural and electronic assignment to those spectra. The nature of the interaction among alkali metal atoms in the ground and excited states of sodium tetramers has been characterized according to the leading features of the correlated wavefunctions. © 1990.
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页码：32 / 38
页数：7
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