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

[11]

BONACICKOUTECKY V, IN PRESS

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

BOUSTANI, I ;

PEWESTORF, W ;

FANTUCCI, P ;

BONACICKOUTECKY, V ;

KOUTECKY, J .

PHYSICAL REVIEW B, 1987, 35 (18) :9437-9450

[13] ELECTRONIC AND VIBRONIC STRUCTURE OF LI4 OBSERVED BY DEPLETION SPECTROSCOPY [J].

BROYER, M ;

CHEVALEYRE, J ;

DUGOURD, P ;

WOLF, JP ;

WOSTE, L .

PHYSICAL REVIEW A, 1990, 42 (11) :6954-6957

[14]

BROYER M, COMMUNICATION

[15] COLLECTIVE DIPOLE OSCILLATIONS IN SMALL SODIUM CLUSTERS [J].

DEHEER, WA ;

SELBY, K ;

KRESIN, V ;

MASUI, J ;

VOLLMER, M ;

CHATELAIN, A ;

KNIGHT, WD .

PHYSICAL REVIEW LETTERS, 1987, 59 (16) :1805-1808

[16] COMPETITION BETWEEN PLANAR AND NONPLANAR STRUCTURE IN ALKALI HEXAMERS - THE EXAMPLE OF LI-6 [J].

DUGOURD, P ;

BLANC, J ;

BONACICKOUTECKY, V ;

BROYER, M ;

CHEVALEYRE, J ;

KOUTECKY, J ;

PITTNER, J ;

WOLF, JP ;

WOSTE, L .

PHYSICAL REVIEW LETTERS, 1991, 67 (19) :2638-2641

[17] MEASUREMENTS OF LITHIUM CLUSTER IONIZATION-POTENTIALS [J].

DUGOURD, P ;

RAYANE, D ;

LABASTIE, P ;

VEZIN, B ;

CHEVALEYRE, J ;

BROYER, M .

CHEMICAL PHYSICS LETTERS, 1992, 197 (4-5) :433-437

[18] A QUANTUM-CHEMICAL STUDY OF THE LIH + LIH - REVERSIBLE LIH2- + LI REACTION [J].

HESS, BA ;

ZAHRADNIK, R .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1991, 40 (05) :643-648

[19] IONIZATION ENERGIES AND STABILITIES OF NAN, N LESS-THAN 25 - SHELL STRUCTURE FROM MEASUREMENTS ON COLD CLUSTERS [J].

HOMER, ML ;

PERSSON, JL ;

HONEA, EC ;

WHETTEN, RL .

ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, 1991, 22 (01) :441-447

[20] SODIUM CLUSTER IONIZATION-POTENTIALS REVISITED - HIGHER-RESOLUTION MEASUREMENTS FOR NAX (X-LESS-THAN-23) AND THEIR RELATION TO BONDING MODELS [J].

KAPPES, MM ;

SCHAR, M ;

ROTHLISBERGER, U ;

YERETZIAN, C ;

SCHUMACHER, E .

CHEMICAL PHYSICS LETTERS, 1988, 143 (03) :251-258

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