GROUND AND EXCITED-STATES PROPERTIES OF NA4FM=1-3, LI4H AND LI4H2 CLUSTERS

被引：22

作者：

BONACICKOUTECKY, V

FUCHS, C

GAUS, J

PITTNER, J

KOUTECKY, J

机构：

[1] Institut für Physikalische und Theoretische Chemie, Freie Universität Berlin, Berlin 33, 1000

来源：

ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS | 1993年 / 26卷 / 1-4期

关键词：

31.20.Tz; 31.50.+w; 33.10.-u; 36.40.+d;

D O I：

10.1007/BF01429141

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：

Stable ground state structures for neutral and charged Li(n)H, LinH2 and Na(n)F(m) (n not-equal m) have been determined using ab - initio methods accounting for electronic correlation effects. The consequences of replacing alkali-atom by foreign-atom or -atoms have been studied. The similarities and differences with respect to topologies of the most stable Li(n) and Na(n) clusters will be pointed out. The ionization potentials and spectroscopic patterns are compared with available experimental data. This allows for the geometrical and spectroscopic assignments as well as for a study of the influence of localized versus non localized bonding on the ground and excited state properties of mixed clusters.

引用

页码：192 / 194

页数：3

共 9 条

[1] QUANTUM-CHEMISTRY OF SMALL CLUSTERS OF ELEMENTS OF GROUP-IA, GROUP-IB, AND GROUP-IIA - FUNDAMENTAL-CONCEPTS, PREDICTIONS, AND INTERPRETATION OF EXPERIMENTS
BONACICKOUTECKY, V
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[2] AN ABINITIO CONFIGURATION-INTERACTION INVESTIGATION OF THE EXCITED-STATES OF THE LI4 CLUSTER
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[3] THEORETICAL INTERPRETATION OF THE PHOTOELECTRON DETACHMENT SPECTRA OF NA-2-5(-) AND OF THE ABSORPTION-SPECTRA OF NA3, NA4, AND NA8 CLUSTERS
BONACICKOUTECKY, V
FANTUCCI, P
KOUTECKY, J
[J]. JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (06) : 3802 - 3825
[4] BONACICKOUTECKY V, IN PRESS
[5] BROYER M, COMMUNICATION
[6] FUCHS C, IN PRESS J CHEM PHYS
[7] KAPPES MM, COMMUNICATION
[8] METALLIZATION OF IONIC CLUSTERS
RAJAGOPAL, G
BARNETT, RN
LANDMAN, U
[J]. PHYSICAL REVIEW LETTERS, 1991, 67 (06) : 727 - 730
[9] VEZIN B, IN PRESS

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