A SIMPLE PERTURBATIONAL APPROACH FOR THE DETERMINATION OF FAVORABLE REACTION PATHWAYS

被引:2
作者
BACHLER, V [1 ]
HALEVI, EA [1 ]
机构
[1] TECHNION ISRAEL INST TECHNOL,DEPT CHEM,HAIFA,ISRAEL
来源
THEORETICA CHIMICA ACTA | 1983年 / 63卷 / 02期
关键词
D O I
10.1007/BF00548014
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:83 / 101
页数:19
相关论文
共 26 条
[1]  
AYRES F, 1962, OUTLINE THEORY PROBL, P33
[2]   SYMMETRY ANALYSIS OF THE POTENTIAL-ENERGY SURFACES FOR THE PHOTOCHEMICAL DECOMPOSITION OF FORMALDEHYDE [J].
BACHLER, V ;
HALEVI, EA .
THEORETICA CHIMICA ACTA, 1981, 59 (06) :595-602
[3]  
BALLHAUSEN CJ, 1962, INTRODUCTION LIGAND, P193
[4]   MOLECULAR GEOMETRY AND MULLIKEN-WALSH MOLECULAR-ORBITAL MODEL - AB-INITIO STUDY [J].
BUENKER, RJ ;
PEYERIMH.SD .
CHEMICAL REVIEWS, 1974, 74 (02) :127-188
[5]  
Englman R, 1972, JAHN TELLER EFFECT M
[6]   MECHANISM OF REACTION H2+D2-!2HD - A SIMPLE MOLECULAR ORBITAL DESCRIPTION [J].
GIMARC, BM .
JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (05) :1623-&
[7]   ORBITAL CORRESPONDENCE ANALYSIS IN MAXIMUM SYMMETRY [J].
HALEVI, EA .
HELVETICA CHIMICA ACTA, 1975, 58 (07) :2136-2151
[8]  
HALEVI EA, 1977, INT J QUANTUM CHEM, V12, P289
[9]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .I. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ATOMIC ORBITALS [J].
HEHRE, WJ ;
STEWART, RF ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (06) :2657-+
[10]   TRANSITION STATE FOR HYDROGEN-IODINE AND HYDROGEN EXCHANGE REACTIONS [J].
HOFFMANN, R .
JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (08) :3739-&