DETERMINATION OF THE VERTICAL IONIZATION-POTENTIALS OF SMALL SODIUM CLUSTERS USING PATH INTEGRAL MONTE-CARLO CALCULATIONS

被引：0

作者：

HAYS, SE ^{[1
]}

HALL, RW ^{[1
]}

机构：

[1] LOUISIANA STATE UNIV,DEPT CHEM,BATON ROUGE,LA 70803

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1991年 / 95卷 / 22期

关键词：

D O I：

10.1021/j100175a027

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：

Feynman's path integral formulation of quantum mechanics, supplemented by an approximate pseudopotential to account for exchange, is used to determine the vertical ionization potentials of Na3-Na6. Results are in good agreement with both the trends and the quantitative results of earlier work. We observe that the amount of discretization necessary to obtain converged energies is greater than that needed to obtain qualitatively correct information regarding the nature of the correlated wave function.

引用

收藏

页码：8552 / 8554

页数：3

相关论文

共 46 条

[1]

ANDREONI W, 199TH ACS NAT M BOST

[2] THERMAL LINE BROADENING IN SMALL METAL-CLUSTERS [J].

BERTSCH, GF ;

TOMANEK, D .

PHYSICAL REVIEW B, 1989, 40 (05) :2749-2751

[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] ABINITIO CONFIGURATION-INTERACTION STUDY OF THE PHOTOELECTRON-SPECTRA OF SMALL SODIUM CLUSTER ANIONS [J].

BONACICKOUTECKY, V ;

FANTUCCI, P ;

KOUTECKY, J .

JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (06) :3794-3795

[5] 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

[6] 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

[7] PHOTOIONIZATION OF POTASSIUM CLUSTERS - NEUTRAL AND IONIC CLUSTER STABILITIES [J].

BRECHIGNAC, C ;

CAHUZAC, P ;

ROUX, JP .

JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (01) :229-238

[8]

BRECHIGNAC C, 1989, PHYS REV LETT, V63, P1369

[9] SPECTROSCOPY OF VIBRATIONAL GROUND-STATE LEVELS OF NA3 [J].

BROYER, M ;

DELACRETAZ, G ;

LABASTIE, P ;

WOLF, JP ;

WOSTE, L .

JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (10) :2626-2630

[10] VIBRONIC STRUCTURE OF THE NA3 GROUND-STATE BY STIMULATED-EMISSION SPECTROSCOPY [J].

BROYER, M ;

DELACRETAZ, G ;

NI, GQ ;

WHETTEN, RL ;

WOLF, JP ;

WOSTE, L .

PHYSICAL REVIEW LETTERS, 1989, 62 (18) :2100-2103

← 1 2 3 4 5 →