EXTENSION OF A SIMPLIFIED METHOD FOR MOLECULAR CORRELATION-ENERGY CALCULATIONS TO MOLECULES CONTAINING 3RD ROW ATOMS .2. APPLICATION TO HCL, HCL+, CLO AND NCL MOLECULES

被引:21
作者
LIEVIN, J
METZ, JY
机构
来源
THEORETICA CHIMICA ACTA | 1985年 / 67卷 / 05期
关键词
D O I
10.1007/BF00530089
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
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页码:391 / 407
页数:17
相关论文
共 12 条
[1]   MCSCF+CL WAVEFUNCTIONS AND PROPERTIES OF X2II AND A2II STATES OF CLO [J].
ARNOLD, JO ;
WHITING, EE ;
LANGHOFF, SR .
JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (10) :4459-4467
[2]   ABINITIO CL CALCULATION OF THE EFFECTS OF RYDBERG-VALENCE MIXING IN THE ELECTRONIC-SPECTRUM OF THE HF MOLECULE [J].
BETTENDORFF, M ;
BUENKER, RJ ;
PEYERIMHOFF, SD ;
ROMELT, J .
ZEITSCHRIFT FUR PHYSIK A-HADRONS AND NUCLEI, 1982, 304 (02) :125-135
[3]  
BETTENDORFF M, 1983, 16E C CHIM THEOR EXP
[4]   ABINITIO EFFECTIVE CORE POTENTIALS FOR MOLECULAR CALCULATIONS .2. ALL-ELECTRON COMPARISONS AND MODIFICATIONS OF PROCEDURE [J].
HAY, PJ ;
WADT, WR ;
KAHN, LR .
JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (07) :3059-3066
[5]  
Herzberg G., 1979, MOL SPECTRA MOL STRU, VIV
[6]   STUDY OF ELECTRONIC-STRUCTURE OF MOLECULES .21. CORRELATION ENERGY CORRECTIONS AS A FUNCTIONAL OF HARTREE-FOCK DENSITY AND ITS APPLICATION TO HYDRIDES OF SECOND ROW ATOMS [J].
LIE, GC ;
CLEMENTI, E .
JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (04) :1275-1287
[7]   A SIMPLIFIED METHOD FOR MOLECULAR CORRELATION-ENERGY CALCULATIONS BY SEPARATION INTO INTERNAL AND NON-INTERNAL PARTS - APPLICATION TO MULTICONFIGURATIONAL ZEROTH-ORDER WAVEFUNCTIONS [J].
LIEVIN, J ;
BREULET, J ;
CLERCQ, P ;
METZ, JY .
THEORETICA CHIMICA ACTA, 1982, 61 (06) :513-537
[8]   APPLICATION OF AN ECONOMICAL METHOD FOR THE CALCULATION OF MOLECULAR CORRELATION ENERGIES TO THE STUDY OF A POTENTIAL-ENERGY SURFACE - THE HO2 RADICAL DISSOCIATION PROCESS [J].
METZ, JY ;
LIEVIN, J .
THEORETICA CHIMICA ACTA, 1983, 62 (03) :195-207
[9]   PNO-CL AND CEPA STUDIES OF ELECTRON CORRELATION EFFECTS .3. SPECTROSCOPIC CONSTANTS AND DIPOLE-MOMENT FUNCTIONS FOR GROUND-STATES OF FIRST-ROW AND SECOND-ROW DIATOMIC HYDRIDES [J].
MEYER, W ;
ROSMUS, P .
JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (06) :2356-2375
[10]  
Rosmus P., 1977, Journal of Chemical Physics, V66, P13, DOI 10.1063/1.433661