ON THE ELECTRONIC-STRUCTURE AND SPECTRUM OF CUF2 AND CUCL2

被引:93
作者
BAUSCHLICHER, CW [1 ]
ROOS, BO [1 ]
机构
[1] UNIV LUND,CTR CHEM,DEPT THEORET CHEM,S-22100 LUND,SWEDEN
关键词
D O I
10.1063/1.456716
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:4785 / 4792
页数:8
相关论文
共 29 条
[1]   THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL [J].
AHLRICHS, R ;
SCHARF, P ;
EHRHARDT, C .
JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (02) :890-898
[2]   THE CHOICE OF GAUSSIAN-BASIS SETS FOR MOLECULAR ELECTRONIC-STRUCTURE CALCULATIONS [J].
AHLRICHS, R ;
TAYLOR, PR .
JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, 1981, 78 (04) :315-324
[3]   GENERAL CONTRACTION OF GAUSSIAN-BASIS SETS .1. ATOMIC NATURAL ORBITALS FOR 1ST-ROW AND 2ND-ROW ATOMS [J].
ALMLOF, J ;
TAYLOR, PR .
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (07) :4070-4077
[4]  
ALMLOF J, 1961, J CHEM PHYS, V34, P1670
[5]   HOW IMPORTANT IS CORRELATION IN THE DESCRIPTION OF THE NI-H2O INTERACTION [J].
BAUSCHLICHER, CW .
CHEMICAL PHYSICS LETTERS, 1987, 142 (1-2) :71-75
[6]   ELECTRONIC ABSORPTION SPECTRA OF GASEOUS 3D TRANSITION-METAL DICHLORIDES [J].
DEKOCK, CW ;
GRUEN, DM .
JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (12) :4387-&
[7]   CHARGE-TRANSFER SPECTRA OF MATRIX-ISOLATED 3D TRANSITION-METAL DICHLORIDES [J].
DEKOCK, CW ;
GRUEN, DM .
JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (10) :4521-&
[8]  
DEMELLO PC, 1980, J AM CHEM SOC, V102, P1278
[9]   BONDING, SPECTRA, AND GEOMETRY OF TETRACHLOROCUPRATE ION CUCL42- - AB-INITIO LCAO-MO-SCF CALCULATION [J].
DEMUYNCK, J ;
VEILLARD, A ;
WAHLGREN, U .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1973, 95 (17) :5563-5574
[10]   VAPORIZATION OF CUPRIC CHLORIDE AND VAPOR STRUCTURE STUDIED WITH UV-VISIBLE AND RAMAN-SPECTROSCOPY [J].
DIENSTBACH, F ;
EMMENEGGER, FP ;
SCHLAPFER, CW .
HELVETICA CHIMICA ACTA, 1977, 60 (07) :2460-2470