ABINITIO CI STUDY OF THE ELECTRONIC-STRUCTURE AND GEOMETRY OF NEUTRAL AND CATIONIC HYDROGENATED LITHIUM CLUSTERS - PREDICTIONS AND INTERPRETATION OF MEASURED PROPERTIES

被引：64

作者：

BONACICKOUTECKY, V ^{[1
]}

GAUS, J ^{[1
]}

GUEST, MF ^{[1
]}

CESPIVA, L ^{[1
]}

KOUTECKY, J ^{[1
]}

机构：

[1] SERC,DARESBURY LAB,WARRINGTON WA4 4AD,CHESHIRE,ENGLAND

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 206卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(93)80179-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 ground state geometries of neutral and cationic Li(n)H (n = 1-7) and LinH2 (n = 2-6) clusters have been determined in the framework of the SCF and CASSCF procedures. Differences and similarities between topologies of neutral and charged structures have been found. Large-scale CI calculations for valence electrons have been carried out to determine stabilities and ionization potentials (IP). A comparison between predicted and measured observables from the companion Letter allows for tentative structural assignments. Structural and electronic properties of small hydrogenated lithium systems have been compared with those obtained for homogeneous Li(n) clusters.

引用

页码：528 / 539

页数：12

共 31 条

[1] EVOLUTION OF THE ELECTRONIC-STRUCTURE OF LITHIUM CLUSTERS BETWEEN 4 AND 8 ATOMS [J].

BLANC, J ;

BONACICKOUTECKY, V ;

BROYER, M ;

CHEVALEYRE, J ;

DUGOURD, P ;

KOUTECKY, J ;

SCHEUCH, C ;

WOLF, JP ;

WOSTE, L .

JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (03) :1793-1809

[2] SYSTEMATIC ABINITIO CONFIGURATION-INTERACTION STUDY OF ALKALI-METAL CLUSTERS .2. RELATION BETWEEN ELECTRONIC-STRUCTURE AND GEOMETRY OF SMALL SODIUM CLUSTERS [J].

BONACICKOUTECKY, V ;

FANTUCCI, P ;

KOUTECKY, J .

PHYSICAL REVIEW B, 1988, 37 (09) :4369-4374

[3] AN ABINITIO CONFIGURATION-INTERACTION STUDY OF THE EXCITED-STATES OF THE NA4 CLUSTER - ASSIGNMENT OF THE ABSORPTION-SPECTRUM [J].

BONACICKOUTECKY, V ;

FANTUCCI, P ;

KOUTECKY, J .

CHEMICAL PHYSICS LETTERS, 1990, 166 (01) :32-38

[4] QUANTUM-CHEMISTRY OF SMALL CLUSTERS OF ELEMENTS OF GROUP-IA, GROUP-IB, AND GROUP-IIA - FUNDAMENTAL-CONCEPTS, PREDICTIONS, AND INTERPRETATION OF EXPERIMENTS [J].

BONACICKOUTECKY, V ;

FANTUCCI, P ;

KOUTECKY, J .

CHEMICAL REVIEWS, 1991, 91 (05) :1035-1108

[5] INTERPRETATION OF THE ABSORPTION-SPECTRUM OF NA8 [J].

BONACICKOUTECKY, V ;

KAPPES, MM ;

FANTUCCI, P ;

KOUTECKY, J .

CHEMICAL PHYSICS LETTERS, 1990, 170 (01) :26-34

[6] AN ABINITIO CONFIGURATION-INTERACTION INVESTIGATION OF THE EXCITED-STATES OF THE LI4 CLUSTER [J].

BONACICKOUTECKY, V ;

FANTUCCI, P ;

KOUTECKY, J .

CHEMICAL PHYSICS LETTERS, 1988, 146 (06) :518-523

[7] QUANTUM MOLECULAR INTERPRETATION OF THE ABSORPTION-SPECTRA OF NA5, NA6, AND NA7 CLUSTERS [J].

BONACICKOUTECKY, V ;

PITTNER, J ;

SCHEUCH, C ;

GUEST, MF ;

KOUTECKY, J .

JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (11) :7938-7958

[8] THEORETICAL INTERPRETATION OF THE PHOTOELECTRON DETACHMENT SPECTRA OF NA-2-5(-) AND OF THE ABSORPTION-SPECTRA OF NA3, NA4, AND NA8 CLUSTERS [J].

BONACICKOUTECKY, V ;

FANTUCCI, P ;

KOUTECKY, J .

JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (06) :3802-3825

[9] ABINITIO CONFIGURATION-INTERACTION STUDY OF THE ELECTRONIC AND GEOMETRIC STRUCTURES OF SMALL SODIUM CATIONIC CLUSTERS [J].

BONACICKOUTECKY, V ;

BOUSTANI, I ;

GUEST, M ;

KOUTECKY, J .

JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (08) :4861-4866

[10]

BONACICKOUTECKY V, IN PRESS Z PHYSIK D

← 1 2 3 4 →