Heats of formation of GaCl3 and its fragments

被引：19

作者：

Bauschlicher, CW ^{[1
]}

机构：

[1] NASA, Ames Res Ctr, Moffett Field, CA 94035 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1998年 / 102卷 / 50期

关键词：

D O I：

10.1021/jp9832600

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 heats of formation of GaCl3 and its fragments are computed. The geometries and frequencies are obtained at the B3LYP level. The CCSD(T) approach is used to solve the correlation problem. The effect of Ga 3d correlation is studied and found to affect the bond energies by up to 1 kcal/mol. Both basis set extrapolation and bond functions are considered as ways to approach the basis set limit. Spin-orbit and scalar relativistic effects are also considered.

引用

页码：10424 / 10429

页数：6

共 32 条

[1]

ALMLOF J, MOLECULE SWEDEN IS E

[2]

[Anonymous], 1949, 467 NBS

[3] MANY-BODY PERTURBATION-THEORY AND COUPLED CLUSTER THEORY FOR ELECTRON CORRELATION IN MOLECULES [J].