ABINITIO CONFIGURATION-INTERACTION STUDY OF EXCITED-STATES OF LINA3 AND LI2NA2 CLUSTERS - INTERPRETATION OF ABSORPTION-SPECTRA

被引：23

作者：

BONACICKOUTECKY, V ^{[1
]}

GAUS, J ^{[1
]}

GUEST, MF ^{[1
]}

KOUTECKY, J ^{[1
]}

机构：

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

来源：

JOURNAL OF CHEMICAL PHYSICS | 1992年 / 96卷 / 07期

关键词：

D O I：

10.1063/1.462736

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 ab initio configuration-interaction (CI) study of excited states of mixed alkali metal tetramers LiNa3 and Li2Na2 accounts for spectroscopic patterns obtained from the depletion spectra of neutral species, reproduces observed excitation energies and intensities for allowed transitions, and permits an assignment of cluster structures. For both mixed tetramers, the rhombic forms with a Li atom or atoms on the short diagonal are the most stable structures and give rise to predicted spectra in full agreement with the measured ones. The exact location of Li atoms seems to be more important in Li2Na2 than in LiNa3 since in the former case, only one isomer reproduces all features of the recorded spectrum.

引用

页码：4934 / 4944

页数：11

共 45 条

[1] HIGH-RESOLUTION SPECTROSCOPY OF SMALL METAL-CLUSTERS [J].

BLANC, J ;

BROYER, M ;

CHEVALEYRE, J ;

DUGOURD, P ;

KUHLING, H ;

LABASTIE, P ;

ULBRICHT, M ;

WOLF, JP ;

WOSTE, L .

ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, 1991, 19 (1-4) :7-12

[2] 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

[3] 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

[4] QUANTUM MOLECULAR INTERPRETATION OF ABSORPTION-SPECTRA OF SMALL ALKALI-METAL CLUSTERS [J].

BONACICKOUTECKY, V ;

FANTUCCI, P ;

GAUS, J ;

KOUTECKY, J .

ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, 1991, 19 (1-4) :37-41

[5] 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

[6] 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

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

BONACICKOUTECKY, V ;

KAPPES, MM ;

FANTUCCI, P ;

KOUTECKY, J .

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

[8] 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

[9] 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

[10]

BONACICKOUTECKY V, IN PRESS J CHEM PHYS

← 1 2 3 4 5 →