EFFECTIVE CORE POTENTIAL-CONFIGURATION INTERACTION STUDY OF ELECTRONIC-STRUCTURE AND GEOMETRY OF SMALL ANIONIC AG-N CLUSTERS - PREDICTIONS AND INTERPRETATION OF PHOTODETACHMENT SPECTRA

被引：130

作者：

BONACICKOUTECKY, V ^{[1
]}

CESPIVA, L ^{[1
]}

FANTUCCI, P ^{[1
]}

PITTNER, J ^{[1
]}

KOUTECKY, J ^{[1
]}

机构：

[1] CTR CNR, DIPARTIMENTO CHIM INORGAN MET & ANALIT, I-20133 MILAN, ITALY

来源：

JOURNAL OF CHEMICAL PHYSICS | 1994年 / 100卷 / 01期

关键词：

D O I：

10.1063/1.466964

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 ground state geometries of small anionic Ag(n)-(n=2-9) clusters were determined in the framework of the Hartree-Fock procedure employing a relativistic effective core potential (RECP) accounting for core-valence correlation (CVC) effects. Large scale configuration interaction (CI) calculations for 5s electrons only were carried out in order to determine the ground state energies of anionic and neutral species as well as of excited states of the latter in the geometries of the former. The calculated vertical detachment and excitation energies account for the observed photodetachment spectroscopic patterns and permit an assignment of the cluster geometries. Structural and electronic properties of small Ia and Ib anionic clusters are compared.

引用

页码：490 / 506

页数：17

共 43 条

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