THEORETICAL-ANALYSIS OF CONSTRAINED MINIMUM ENERGY PATHS

被引:34
作者
SCHARFENBERG, P
机构
关键词
D O I
10.1016/0009-2614(81)85300-6
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:115 / 117
页数:3
相关论文
共 15 条
[1]   THEORETICAL ABINITIO STUDY OF THE REACTION OF FORMATION OF 2-FLUOROETHANOL FROM OXIRANE AND HF [J].
ALAGONA, G ;
SCROCCO, E ;
TOMASI, J .
THEORETICA CHIMICA ACTA, 1979, 51 (01) :11-35
[2]   ABINITIO CALCULATIONS OF MINIMUM ENERGY PATH IN DOUBLET SURFACE FOR REACTION N(4S) + O2(3-SIGMA-G)-]NO(2-PIU) + O(3P) [J].
BENIOFF, PA ;
DAS, G ;
WAHL, AC .
JOURNAL OF CHEMICAL PHYSICS, 1977, 67 (06) :2449-2462
[3]   CLASSICAL AND NONCLASSICAL POTENTIAL SURFACES - SIGNIFICANCE OF ANTIAROMATICITY IN TRANSITION STATES [J].
DEWAR, MJS ;
KIRSCHNE.S .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1971, 93 (17) :4292-&
[4]  
FADDEJEW DK, 1970, NUMERISCHE METHODEN, P203
[5]   INTERACTION COORDINATES AND COMPLIANCE CONSTANTS [J].
JONES, LH ;
RYAN, RR .
JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (04) :2003-&
[6]  
Laidler K.J., 1969, THEORIES CHEM REACTI
[7]  
MEZEY PG, 1977, PROGR THEORETICAL OR, V2, P127
[8]  
NASHED MZ, 1976, GENERALIZED INVERSES
[9]   POTENTIAL-ENERGY SURFACE FOR MODEL UNIMOLECULAR REACTION HNC -] HCN [J].
PEARSON, PK ;
SCHAEFER, HF ;
WAHLGREN, U .
JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (02) :350-354
[10]   APPROXIMATE MINIMUM ENERGY REACTION SURFACES FOR CYCLOBUTENE-CIS-BUTADIENE THERMAL ISOMERIZATION [J].
RASTELLI, A ;
POZZOLI, AS ;
DELRE, G .
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1972, (11) :1571-&