A RANDOM PHASE APPROXIMATION STUDY OF THE ABSORPTION-SPECTRUM OF NA8

被引：15

作者：

GATTI, C ^{[1
]}

POLEZZO, S ^{[1
]}

FANTUCCI, P ^{[1
]}

机构：

[1] CNR, DIPARTIMENTO CHIM INORGAN & METALLORGAN, I-20133 MILAN, ITALY

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 175卷 / 06期

关键词：

D O I：

10.1016/0009-2614(90)85597-6

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 electronic excitation energies for the Na8 T(d) cluster and the associated oscillator strengths have been determined by effective core potential (ECP) calculations in the random phase approximation. A total of 20 allowed optical transitions have been computed; 1T2 and 2T2 states correspond to the weak experimental transitions at 1.70 and 2.10 eV, whereas the overlap of transitions to 3T2 and 4T2 states accounts for the very intense experimental absorption band at 2.51 eV. The results agree with recent ECP configuration interaction computations and enlighten important discrepancies with results obtained within the spherical jellium local spin density RPA approximation. Excited-state properties and computed oscillator strengths are rationalized in terms of rearrangement and transition densities.

引用

页码：645 / 654

页数：10

共 36 条

[1] SELF-CONSISTENT CALCULATION OF THE EIGENFREQUENCIES FOR THE ELECTRONIC EXCITATIONS IN SMALL JELLIUM SPHERES [J].

BECK, DE .

PHYSICAL REVIEW B, 1987, 35 (14) :7325-7333

[2]

Bethe H. A., 1957, QUANTUM MECH ONEAND, DOI DOI 10.1007/978-3-662-12869-5

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

BONACICKOUTECKY, V ;

KAPPES, MM ;

FANTUCCI, P ;

KOUTECKY, J .

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

[5]

BONACICKOUTECKY V, IN PRESS J CHEM PHYS

[6]

BOUMAN TD, 1988, QCPE B, V8, P135

[7] MULTIPOLE VIBRATIONS OF SMALL ALKALI-METAL SPHERES IN A SEMICLASSICAL DESCRIPTION [J].

BRACK, M .

PHYSICAL REVIEW B, 1989, 39 (06) :3533-3542

[8] COLLECTIVE EXCITATION IN CLOSED-SHELL POTASSIUM CLUSTER IONS [J].

BRECHIGNAC, C ;

CAHUZAC, P ;

CARLIER, F ;

LEYGNIER, J .

CHEMICAL PHYSICS LETTERS, 1989, 164 (04) :433-437

[9] ELLIPSOIDAL SHELL STRUCTURE IN FREE-ELECTRON METAL-CLUSTERS [J].

CLEMENGER, K .

PHYSICAL REVIEW B, 1985, 32 (02) :1359-1362

[10] A GENERAL-METHOD FOR APPROXIMATING THE ELECTRONIC CORRELATION-ENERGY IN MOLECULES AND SOLIDS [J].

COLLE, R ;

SALVETTI, O .

JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (03) :1404-1407

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