CLASSICAL TRAJECTORY CALCULATIONS FOR THE D+H-2(V=0,J=0-3)-]HD(V',J')+H REACTION - DIFFERENTIAL AND STATE-TO-STATE CROSS-SECTIONS IN THE 0.35-1.10 EV COLLISION ENERGY-RANGE

被引:9
作者
AOIZ, FJ
CANDELA, V
HERRERO, VJ
RABANOS, VS
机构
[1] UNIV POLITECN MADRID,EUIT FORESTAL,DEPT INGN FORESTAL,E-28040 MADRID,SPAIN
[2] CSIC,INST ESTRUCT MAT,E-28006 MADRID,SPAIN
[3] UNIV POLITECN MADRID,ESCUELA TECN SUPER INGN MONTES,DEPT QUIM GEN & BIOQUIM,E-28040 MADRID,SPAIN
关键词
D O I
10.1016/0009-2614(90)85195-I
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
Differential and total state-to-state cross sections for the D + H2 (v=0, j=0-3) → HD (v′, j′) + H reaction in the 0.35-1.10 eV collision energy range, have been calculated on the LSTH surface using the QCT method. The results are commented on and compared to recent quantum mechanical calculations and to experimental measurements. © 1990.
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收藏
页码:243 / 252
页数:10
相关论文
共 58 条
[1]   QUANTUM-MECHANICAL STUDY OF THE D+H2-]HD+H REACTION [J].
ABUSALBI, N ;
KOURI, DJ ;
SHIMA, Y ;
BAER, M .
JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (06) :2650-2661
[2]   EFFECT OF ROTATION ON THE REACTIVITY OF THE D+H2(V=1)-]DH+H SYSTEM AT TRANSLATIONAL ENERGIES 0.25, 0.35 AND 0.45 EV [J].
AOIZ, FJ ;
HERRERO, VJ ;
SAEZ, V .
CHEMICAL PHYSICS LETTERS, 1989, 161 (03) :270-276
[3]  
BAER M, 1985, THEORY CHEM REACTION, V2
[4]  
Baer M., 1985, THEORY CHEM REACTION, V3
[5]   THE FINAL-STATE AND VELOCITY DISTRIBUTION OF THE REACTION D+H2-]HD+H AS A FUNCTION OF SCATTERING ANGLE [J].
BLAIS, NC ;
TRUHLAR, DG .
JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (09) :5457-5464
[6]   QUANTUM-MECHANICAL DYNAMICS AND QUASI-CLASSICAL TRAJECTORIES FOR COMPARISON TO STIMULATED RAMAN PUMPING MEASUREMENTS OF THE HIGH-ENERGY STATE-TO-STATE REACTION DYNAMICS OF D+H2(V=J=1)-]HD(V'=1,J')+H [J].
BLAIS, NC ;
ZHAO, MS ;
TRUHLAR, DG ;
SCHWENKE, DW ;
KOURI, DJ .
CHEMICAL PHYSICS LETTERS, 1990, 166 (01) :11-19
[7]   COMPARISON OF QUASICLASSICAL TRAJECTORY CALCULATIONS TO ACCURATE QUANTUM-MECHANICS FOR STATE-TO-STATE PARTIAL CROSS-SECTIONS AT LOW TOTAL ANGULAR-MOMENTUM FOR THE REACTION D+H2-]HD+H [J].
BLAIS, NC ;
ZHAO, MH ;
MLADENOVIC, M ;
TRUHLAR, DG ;
SCHWENKE, DW ;
SUN, Y ;
KOURI, DJ .
JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (02) :1038-1042
[8]   EFFECT OF REAGENT ROTATION ON BIMOLECULAR COLLISIONS - H + H2(J) [J].
BOONENBERG, CA ;
MAYNE, HR .
CHEMICAL PHYSICS LETTERS, 1984, 108 (01) :67-70
[9]   THE EXPANSION OF PRODUCT PROBABILITY-DISTRIBUTIONS FROM TRAJECTORY CALCULATIONS IN TWO-DIMENSIONAL FOURIER-SERIES [J].
BUDENHOLZER, FE ;
HU, SC ;
JENG, DC ;
GISLASON, EA .
JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (04) :1958-1965
[10]   STATE-RESOLVED DIFFERENTIAL CROSS-SECTIONS FOR THE REACTION D+H2-]HD+H [J].
BUNTIN, SA ;
GIESE, CF ;
GENTRY, WR .
JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (02) :1443-1445