THE GENERALIZED RESONATING VALENCE BOND DESCRIPTION OF CYCLOBUTADIENE

被引:104
作者
VOTER, AF [1 ]
GODDARD, WA [1 ]
机构
[1] CALTECH,ARTHUR AMOS NOYES LAB CHEM PHYS,PASADENA,CA 91125
关键词
D O I
10.1021/ja00271a008
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:2830 / 2837
页数:8
相关论文
共 30 条
[11]   ORBITAL SYMMETRIES AND ENDO-EXO RELATIONSHIPS IN CONCERTED CYCLOADDITION REACTIONS [J].
HOFFMANN, R ;
WOODWARD, RB .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1965, 87 (19) :4388-&
[12]  
HOFFMANN R, 1969, ANGEW CHEM INT EDIT, V8, P781
[13]   GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I. [J].
HUZINAGA, S .
JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) :1293-&
[14]   POTENTIAL-ENERGY SURFACES OF CYCLOBUTADIENE - ABINITIO SCF AND CI CALCULATIONS FOR LOW-LYING SINGLET AND TRIPLET-STATES [J].
JAFRI, JA ;
NEWTON, MD .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (16) :5012-5017
[15]   VIOLATION OF HUND RULE BY SPIN POLARIZATION IN MOLECULES [J].
KOLLMAR, H ;
STAEMMLER, V .
THEORETICA CHIMICA ACTA, 1978, 48 (03) :223-239
[16]   THEORETICAL-STUDY OF STRUCTURE OF CYCLOBUTADIENE [J].
KOLLMAR, H ;
STAEMMLER, V .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (11) :3583-3587
[17]   STRUCTURE OF CYCLOBUTADIENE - THEORETICAL DETERMINATION OF ITS INFRARED-SPECTRUM [J].
KOLLMAR, H ;
STAEMMLER, V .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (13) :4304-4305
[18]   DIRECT CALCULATION OF RESONANCE ENERGIES OF CONJUGATED HYDROCARBONS WITH ABINITIO MO METHODS [J].
KOLLMAR, H .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (17) :4832-4840
[19]   CYCLOBUTADIENE IS NOT SQUARE [J].
MASAMUNE, S ;
SOUTOBACHILLER, FA ;
MACHIGUCHI, T ;
BERTIE, JE .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (15) :4889-4891
[20]   STUDIES OF THE JAHN TELLER EFFECT .1. A SURVEY OF THE STATIC PROBLEM [J].
OPIK, U ;
PRYCE, MHL .
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1957, 238 (1215) :425-447