Cross sections and rate constants for the O(D-1)+H-2 reaction using a single-valued energy-switching potential energy surface

被引：36

作者：

Varandas, AJC

Voronin, AI

Riganelli, A

Caridade, PJSB

机构：

[1] Departamento de Química, Universidade de Coimbra

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 278卷 / 4-6期

关键词：

D O I：

10.1016/S0009-2614(97)01005-1

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：

A realistic single-valued energy-switching potential energy surface recently proposed for the water molecule has been used to perform quasiclassical trajectory calculations for the title reaction. The calculated cross sections and rate constants are compared with theoretical and experimental data, particularly with a view to assess the temperature dependence of the rate constant. (C) 1997 Elsevier Science B.V.

引用

收藏

页码：325 / 332

页数：8

相关论文

共 35 条

[11]

Hirshfelder J. O., 1954, MOL THEORY GASES LIQ

[12] A global H2O potential energy surface for the reaction O(D-1)+H-2->OH+H [J].

Ho, TS ;

Hollebeek, T ;

Rabitz, H ;

Harding, LB ;

Schatz, GC .

JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (23) :10472-10486

[13] ABSOLUTE RATE CONSTANTS AND REACTIVE CROSS-SECTIONS FOR THE REACTIONS OF O((1)D) WITH MOLECULAR-HYDROGEN AND DEUTERIUM [J].

KOPPE, S ;

LAURENT, T ;

NAIK, PD ;

VOLPP, HR ;

WOLFRUM, J ;

ARUSIPARPAR, T ;

BAR, I ;

ROSENWAKS, S .

CHEMICAL PHYSICS LETTERS, 1993, 214 (06) :546-552

[14] A MULTISURFACE CLASSICAL TRAJECTORY STUDY OF THE DYNAMICS OF THE REACTION O(1D2)+H-2-]OH(UPSILON',J',T',THETA')+H USING THE DIATOMICS-IN-MOLECULES METHOD [J].

KUNTZ, PJ ;

NIEFER, BI ;

SLOAN, JJ .

CHEMICAL PHYSICS, 1991, 151 (01) :77-93

[15] A MULTISURFACE DIM TRAJECTORY STUDY OF THE REACTION - O(1DG)+H2(X1-XI-G+)-]OH(X2II)+H(2S) [J].

KUNTZ, PJ ;

NIEFER, BI ;

SLOAN, JJ .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (06) :3629-3637

[16] ABSOLUTE RATE CONSTANTS, REACTIVE CROSS-SECTIONS AND ISOTOPIC BRANCHING RATIO FOR THE REACTION OF O(D-1) WITH HD [J].

LAURENT, T ;

NAIK, PD ;

VOLPP, HR ;

WOLFRUM, J ;

ARUSIPARPAR, T ;

BAR, I ;

ROSENWAKS, S .

CHEMICAL PHYSICS LETTERS, 1995, 236 (03) :343-349

[17] Theoretical study of solid hydrogens doped with atomic oxygen [J].

Li, ZM ;

Apkarian, VA ;

Harding, LB .

JOURNAL OF CHEMICAL PHYSICS, 1997, 106 (03) :942-953

[18] DYNAMICS OF THE REACTION O(1D) + HD, H-2, AND D2 - ISOTOPIC BRANCHING RATIOS AND TRANSLATIONAL ENERGY-RELEASE [J].

MATSUMI, Y ;

TONOKURA, K ;

KAWASAKI, M ;

KIM, HL .

JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (26) :10622-10626

[19]

Murrell J. N., 1984, Molecular Potential Energy Functions

[20] ANALYTICAL POTENTIALS FOR TRIATOMIC-MOLECULES .8. A 2-VALUED SURFACE FOR THE LOWEST 1A' STATES OF H2O [J].

MURRELL, JN ;

CARTER, S ;

MILLS, IM ;

GUEST, MF .

MOLECULAR PHYSICS, 1981, 42 (03) :605-627

← 1 2 3 4 →