THE IMPACT OF HIGHER POLARIZATION BASIS FUNCTIONS ON MOLECULAR ABINITIO RESULTS .1. THE GROUND-STATE OF F2

被引:117
作者
JANKOWSKI, K [1 ]
BECHERER, R [1 ]
SCHARF, P [1 ]
SCHIFFER, H [1 ]
AHLRICHS, R [1 ]
机构
[1] UNIV KARLSRUHE, LEHRSTUHL THEORET CHEM, INST PHYS CHEM & ELEKTROCHEM, D-7500 KARLSRUHE, GERMANY
关键词
D O I
10.1063/1.448464
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
引用
收藏
页码:1413 / 1419
页数:7
相关论文
共 25 条
[1]  
AHLRICHS R, 1975, J CHEM PHYS, V63, P4685, DOI 10.1063/1.431254
[2]   THE STRUCTURE OF F2O2 - THEORETICAL PREDICTIONS AND COMPARISONS WITH F2 AND F2O [J].
AHLRICHS, R ;
TAYLOR, PR .
CHEMICAL PHYSICS, 1982, 72 (03) :287-292
[3]  
AHLRICHS R, 1983, METHODS COMPUTATIONA
[4]  
AHLRICHS R, J CHEM PHYS
[5]  
AHLRICHS R, J COMPUT CHEM
[6]   EVEN-TEMPERED ATOMIC ORBITALS .3. ECONOMIC DEPLOYMENT OF GAUSSIAN PRIMITIVES IN EXPANDING ATOMIC SCF ORBITALS [J].
BARDO, RD ;
RUEDENBERG, K .
JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (11) :5956-5965
[7]  
BINKLEY JS, 1983, INT J QUANTUM CHEM, P331
[8]   THE GROUND-STATE POTENTIAL CURVE FOR F2 [J].
BLOMBERG, MRA ;
SIEGBAHN, PEM .
CHEMICAL PHYSICS LETTERS, 1981, 81 (01) :4-13
[9]   ELECTRONIC-SPECTRUM OF F2 [J].
COLBOURN, EA ;
DAGENAIS, M ;
DOUGLAS, AE ;
RAYMONDA, JW .
CANADIAN JOURNAL OF PHYSICS, 1976, 54 (13) :1343-1359
[10]   THEORETICAL STUDY OF F2 MOLECULE USING METHOD OF OPTIMIZED VALENCE CONFIGURATIONS [J].
DAS, G ;
WAHL, AC .
JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (07) :3532-&