MINDO-3 STUDY OF THE ADDITION OF HYDROGEN TO VINYLIDENE

被引:7
作者
CHIU, SW [1 ]
LI, WK [1 ]
机构
[1] CHINESE UNIV HONG KONG,DEPT CHEM,SHATIN,HONG KONG
关键词
D O I
10.1016/0022-2860(80)80176-1
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:221 / 226
页数:6
相关论文
共 14 条
[1]   CONCERTED NON-LEAST-MOTION PATHWAY FOR SINGLET METHYLENE INSERTION REACTION CH2(1A1)+H2-]CH4 [J].
BAUSCHLICHER, CW ;
HABER, K ;
SCHAEFER, HF ;
BENDER, CF .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (11) :3610-3614
[2]   GROUND-STATES OF MOLECULES .25. MINDO-3 - IMPROVED VERSION OF MINDO SEMIEMPIRICAL SCF-MO METHOD [J].
BINGHAM, RC ;
DEWAR, MJS ;
LO, DH .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (06) :1285-1293
[3]   AB-INITIO CALCULATIONS FOR REACTIONS CH2+H2 AND CH2+CH2 [J].
CREMASCHIN, P ;
SIMONETTA, M .
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1974, 70 :1801-1809
[4]   THEORETICAL STUDIES OF LOW-LYING STATES OF VINYLIDENE [J].
DAVIS, JH ;
GODDARD, WA ;
HARDING, LB .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (09) :2919-2925
[5]   STRUCTURES AND ENERGIES OF CUMULENE CARBENES [J].
DYKSTRA, CE ;
PARSONS, CA ;
OATES, CL .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (08) :1962-1965
[6]   VINYLIDENE-ACETYLENE REARRANGEMENT - SELF-CONSISTENT ELECTRON PAIRS STUDY OF A MODEL UNIMOLECULAR REACTION [J].
DYKSTRA, CE ;
SCHAEFER, HF .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (05) :1378-1382
[7]   LOCALIZED ORBITAL STUDY OF REARRANGEMENTS CH-3CH-]CH2=CH2 AND (CH-3)2C-]CH-3CH=CH-2 [J].
GORDON, MS ;
SAATZER, PM ;
KOOB, RD .
CHEMICAL PHYSICS LETTERS, 1976, 37 (02) :217-225
[8]   NONEMPIRICAL LCAO MO SCF CALCULATION ON ACETYLENE, VINYLIDENE CARBENNE, AND VINYL CATION [J].
HOPKINSO.AC ;
YATES, K ;
CSIZMADI.IG .
JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (08) :3835-&
[9]   LOW-LYING ELECTRONIC STATES OF UNSATURATED CARBENES - COMPARISON WITH METHYLENE [J].
KENNEY, JW ;
SIMONS, J ;
PURVIS, GD ;
BARTLETT, RJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (22) :6930-6936
[10]   ABINITIO CALCULATIONS OF THE POTENTIAL-ENERGY SURFACE OF THE REACTION OF SINGLET METHYLENE WITH THE HYDROGEN MOLECULE [J].
KOLLMAR, H ;
STAEMMLER, V .
THEORETICA CHIMICA ACTA, 1979, 51 (03) :207-217