DVM X-ALPHA CALCULATIONS OF THE OPTICAL-SPECTRA, IONIZATION-POTENTIALS AND ELECTRON-AFFINITIES OF THE CF, CF2, CF3, C2F AND C2F2 RADICALS

被引:19
作者
GUTSEV, GL [1 ]
ZYUBINA, TS [1 ]
机构
[1] ACAD SCI USSR,INST NEW CHEM PROBLEMS,CHERNOGOLOVKA 142432,USSR
关键词
D O I
10.1016/0301-0104(84)85223-4
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:89 / 95
页数:7
相关论文
共 24 条
[1]   Self-consistent molecular Hartree-Fock-Slater calculations - II. The effect of exchange scaling in some small molecules [J].
Baerends, E. J. ;
Ros, P. .
CHEMICAL PHYSICS, 1973, 2 (01) :52-59
[2]  
BAERENDS EJ, 1978, INT J QUANTUM CHEM, V12, P169
[3]   SINGLET-TRIPLET SPLITTINGS AS OBTAINED FROM X-ALPHA-SCATTERED WAVE METHOD - THEORETICAL-ANALYSIS [J].
BAGUS, PS ;
BENNETT, BI .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1975, 9 (01) :143-148
[4]  
BAIRD NC, 1978, J AM CHEM SOC, V100, P1333, DOI 10.1021/ja00473a001
[5]   ELECTRONIC STATES OF DIFLUOROACETYLENE, DIFLUORODIACETYLENE, AND PERFLUOROPENTADIYNE-1,3 RADICAL CATIONS - PHOTOELECTRON SPECTROSCOPIC INVESTIGATION [J].
BIERI, G ;
HEILBRONNER, E ;
STADELMANN, JP ;
VOGT, J ;
NIESSEN, WV .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (21) :6832-6838
[6]  
BUTKOVSKAJA NI, 1977, CHEM PHYS LETT, V63, P375
[7]   B-X SYSTEM OF CF [J].
CARROLL, PK ;
GRENNAN, TP .
JOURNAL OF PHYSICS PART B ATOMIC AND MOLECULAR PHYSICS, 1970, 3 (06) :865-&
[8]   SCF DVM-X-ALPHA WITH BASIS SET OF NUMERICAL HARTREE-FOCK FUNCTIONS AND ITS APPLICATIONS TO MOF6, WF6, AND UF6 [J].
GUTSEV, GL ;
LEVIN, AA .
CHEMICAL PHYSICS, 1980, 51 (03) :459-471
[9]  
GUTSEV GL, 1978, ZH STRUKT KHIM, V19, P976
[10]   ELECTRONIC STRUCTURE OF CARBENES .1. CH2, CHF, AND CF2 [J].
HARRISON, JF .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1971, 93 (17) :4112-&