GRADIENT EXTREMALS AND VALLEY FLOOR BIFURCATIONS ON POTENTIAL-ENERGY SURFACES

被引:84
作者
QUAPP, W
机构
来源
THEORETICA CHIMICA ACTA | 1989年 / 75卷 / 06期
关键词
D O I
10.1007/BF00527676
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 ;
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页码:447 / 460
页数:14
相关论文
共 21 条
[1]   THE STRUCTURAL STABILITY PRINCIPLE AND BRANCHING POINTS ON MULTIDIMENSIONAL POTENTIAL-ENERGY SURFACES [J].
BASILEVSKY, MV .
THEORETICA CHIMICA ACTA, 1987, 72 (01) :63-67
[2]   THE TOPOGRAPHY OF POTENTIAL-ENERGY SURFACES [J].
BASILEVSKY, MV .
CHEMICAL PHYSICS, 1982, 67 (03) :337-346
[3]   THE LOCAL DEFINITION OF THE OPTIMUM ASCENT PATH ON A MULTIDIMENSIONAL POTENTIAL-ENERGY SURFACE AND ITS PRACTICAL APPLICATION FOR THE LOCATION OF SADDLE POINTS [J].
BASILEVSKY, MV ;
SHAMOV, AG .
CHEMICAL PHYSICS, 1981, 60 (03) :347-358
[4]   A FORMULATION OF REACTION COORDINATE [J].
FUKUI, K .
JOURNAL OF PHYSICAL CHEMISTRY, 1970, 74 (23) :4161-&
[5]  
Gallot S., 1987, RIEMANNIAN GEOMETRY
[6]   SADDLE-POINTS OF INDEX-2 ON POTENTIAL-ENERGY SURFACES AND THEIR ROLE IN THEORETICAL REACTIVITY INVESTIGATIONS [J].
HEIDRICH, D ;
QUAPP, W .
THEORETICA CHIMICA ACTA, 1986, 70 (02) :89-98
[7]   GRADIENT EXTREMALS [J].
HOFFMAN, DK ;
NORD, RS ;
RUEDENBERG, K .
THEORETICA CHIMICA ACTA, 1986, 69 (04) :265-279
[8]   A GRADIENT EXTREMAL WALKING ALGORITHM [J].
JORGENSEN, P ;
JENSEN, HJA ;
HELGAKER, T .
THEORETICA CHIMICA ACTA, 1988, 73 (01) :55-65
[9]  
Maxwell J.C., 1870, PHILOS MAGAZ J SCI, V40, P421
[10]  
MAXWELL JC, 1890, SCI PAPERS, V2, P233