VARIATIONAL TRANSITION-STATE THEORY

被引:366
作者
TRUHLAR, DG [1 ]
GARRETT, BC [1 ]
机构
[1] CHEM DYNAM CORP, COLUMBUS, OH 43220 USA
关键词
D O I
10.1146/annurev.physchem.35.1.159
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:159 / 189
页数:31
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共 205 条
[11]   DIRECT CALCULATION OF RESONANT STATES IN REACTIVE SCATTERING - APPLICATION TO LINEAR TRIATOMIC SYSTEMS [J].
BASILEVSKY, MV ;
RYABOY, VM .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1981, 19 (04) :611-635
[12]  
Bell R.P., 1980, TUNNEL EFFECT CHEM, DOI DOI 10.1007/978-1-4899-2891-7
[13]   THE TUNNEL EFFECT CORRECTION FOR PARABOLIC POTENTIAL BARRIERS [J].
BELL, RP .
TRANSACTIONS OF THE FARADAY SOCIETY, 1959, 55 (01) :1-4
[14]   STRUCTURE AND TUNNELING DYNAMICS OF MALONALDEHYDE - A THEORETICAL-STUDY [J].
BICERANO, J ;
SCHAEFER, HF ;
MILLER, WH .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (09) :2550-2553
[15]   DYNAMICAL CALCULATION OF THE TEMPERATURE-DEPENDENCE OF THE ACTIVATION-ENERGY FOR A CHEMICAL-REACTION FROM 444 TO 2400 K [J].
BLAIS, NC ;
TRUHLAR, DG ;
GARRETT, BC .
JOURNAL OF PHYSICAL CHEMISTRY, 1981, 85 (09) :1094-1096
[16]   QUASICLASSICAL TRAJECTORY (AND VARIATIONAL TRANSITION-STATE THEORY) STUDY OF THE RATES AND TEMPERATURE-DEPENDENT ACTIVATION-ENERGIES OF THE REACTIONS MU+H2 (COMPLETELY THERMAL) AND H,D, AND MU+H2 (V=0,J=2) [J].
BLAIS, NC ;
TRUHLAR, DG ;
GARRETT, BC .
JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (05) :2363-2367
[17]   TEMPERATURE-DEPENDENCE OF THE ACTIVATION-ENERGY - D+H-2 [J].
BLAIS, NC ;
TRUHLAR, DG ;
GARRETT, BC .
JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (05) :2768-2770
[18]   TEST OF VARIATIONAL TRANSITION-STATE THEORY WITH A LARGE-CURVATURE TUNNELING APPROXIMATION AGAINST ACCURATE QUANTAL REACTION PROBABILITIES AND RATE COEFFICIENTS FOR 3 COLLINEAR REACTIONS WITH LARGE REACTION-PATH CURVATURE - CL+HCL,CL+DCL, AND CL+MUCL [J].
BONDI, DK ;
CONNOR, JNL ;
GARRETT, BC ;
TRUHLAR, DG .
JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (10) :5981-5989
[19]   KINETIC ISOTOPE EFFECTS IN THE MU+H2 AND MU+D2 REACTIONS - ACCURATE QUANTUM CALCULATIONS FOR THE COLLINEAR REACTIONS AND VARIATIONAL TRANSITION-STATE THEORY PREDICTIONS FOR ONE AND 3 DIMENSIONS [J].
BONDI, DK ;
CLARY, DC ;
CONNOR, JNL ;
GARRETT, BC ;
TRUHLAR, DG .
JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (10) :4986-4995
[20]   TESTS OF COLLINEAR QUASICLASSICAL TRAJECTORY TRANSMISSION COEFFICIENT CORRECTION TO TRANSITION-STATE THEORY [J].
BOWMAN, JM ;
JU, GZ ;
LEE, KT ;
WAGNER, AF ;
SCHATZ, GC .
JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (01) :141-147