ABINITIO SCF-MO INCREMENTAL TRIPLET POLARIZABILITIES OF NEON CLUSTERS

被引：3

作者：

ALEMAN, C

PEREZ, JJ

HINCHLIFFE, A

机构：

[1] UMIST, DEPT CHEM, POB 88, MANCHESTER MB0 1QD, ENGLAND

[2] UPC, ETS, DEPT ENGINYERIA QUIM, E-08028 BARCELONA, SPAIN

来源：

INTERNATIONAL JOURNAL OF MASS SPECTROMETRY | 1992年 / 122卷

关键词：

ABINITIO CALCULATIONS; NEON CLUSTERS; GAUSSIAN BASIS SETS;

D O I：

10.1016/0168-1176(92)87023-8

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

Coupled perturbed Hartree-Fock calculations at the SCF level have been carried out to determine the three-body contributions to the polarizability of Ne3 clusters. The standard Dunning 11s7p gaussian basis set was contracted to a triple zeta atomic orbital basis which was further augmented by three sets of polarization functions and two diffuse functions, as proposed by P.D. Dacre [Can. J. Phys., 59 (1981) 1439]. Three-body values of the interaction polarizability, at several geometries, are of the same order as those published for helium.

引用

页码：331 / 336

页数：6

共 21 条

[1] THE INTERACTION ENERGIES AND POLARIZABILITIES OF SODIUM-FLUORIDE, SODIUM-CHLORIDE, AND SOME ALKALI AND HALIDE-IONS PAIRS [J].