ABINITIO AND MODEL POTENTIAL CALCULATIONS FOR GROUND-STATE OF SO2

被引：40

作者：

HUZINAGA, S ^{[1
]}

YOSHIMINE, M ^{[1
]}

机构：

[1] IBM CORP,RES LAB,SAN JOSE,CA 95193

来源：

JOURNAL OF CHEMICAL PHYSICS | 1978年 / 68卷 / 10期

关键词：

D O I：

10.1063/1.435532

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：

Ab initio and model potential SCF MO calculations have been carried out for the ground state of SO2, using Gaussian-type functions. The equilibrium geometry is computationally determined to a good accuracy with d-type function added on both S and O. Agreement between the results of the full ab initio and model potential calculations is very satisfactory. © 1978 American Institute of Physics.

引用

页码：4486 / 4489

页数：4

共 5 条

[1] AB-INITIO COMPUTATIONS OF SPIN-ORBIT INTERACTIONS IN POLYATOMIC-MOLECULES - SPLITTING OF SULFUR LII,III STATES AND SINGLET-TRIPLET TRANSITIONS IN SO2
BENDAZZOLI, GL
PALMIERI, P
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1975, 9 (03) : 537 - 544
[2] ATOMIC AND MOLECULAR CALCULATIONS WITH MODEL POTENTIAL METHOD .1.
BONIFACIC, V
HUZINAGA, S
[J]. JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (07) : 2779 - 2786
[3] GUEST MF, 1971, J CHEM SOC FARADAY T, V67, P114
[4] HILLIER IH, 1971, MOL PHYS, V22, P1973
[5] THEORETICAL STUDY OF SO2 MOLECULAR PROPERTIES
ROTHENBERG, S
SCHAEFER, HF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (08) : 3014 - +

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