Quantum dynamics study of energy efficiency on reactivity for the double-barrier potential energy surface of the N + N2 reaction

被引：6

作者：

Wang, Yuping ^{[1
]}

Meng, Fanbin ^{[1
]}

Yan, Pengxiu ^{[1
]}

Wang, Dunyou ^{[1
]}

机构：

[1] Shandong Normal Univ, Coll Phys & Elect, Jinan 250014, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2015年 / 633卷

基金：

中国国家自然科学基金;

关键词：

EXCHANGE-REACTION; VIBRATIONAL DEEXCITATION; STATE GEOMETRY; EXCITATION; RESONANCES; NITROGEN;

D O I：

10.1016/j.cplett.2015.05.049

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：

We employed a time-dependent, wavepacket method to study the energy efficacy roles on reactivity of the N + N-2 exchange reaction which has two transition states on its potential energy surface. Our study shows that translational energy is the most effective energy form in surmounting the double barriers, while rotational energy is the least effective energy form. These results provide us more insight information on energy requirement in surmounting the energy barriers besides a single transition state on the potential energy surface which is not covered by the Polanyi rules. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：202 / 207

页数：6

共 47 条

[1] REACTIONS OF ACTIVE NITROGEN WITH N-150 AND N2-15 [J].

BACK, RA ;

MUI, JYP .

JOURNAL OF PHYSICAL CHEMISTRY, 1962, 66 (07) :1362-&

[2] KINETICS OF HOMOGENEOUS EXCHANGE REACTION - 14-14N2+15-15N2[--]214-15N2 . SINGLE-PULSE SHOCK-TUBE STUDIES [J].

BARNUN, A ;

LIFSHITZ, A .

JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (08) :2878-&

[3] Quasiclassical Trajectory Study of Atom-Exchange and Vibrational Relaxation Processes in Collisions of Atomic and Molecular Nitrogen [J].

Caridade, P. J. S. B. ;

Galvao, B. R. L. ;

Varandas, A. J. C. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2010, 114 (19) :6063-6070

[4] Dynamics of the O(3P) + CHD3(vCH=0,1) reactions on an accurate ab initio potential energy surface [J].

Czako, Gabor ;

Bowman, Joel M. .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2012, 109 (21) :7997-8001

[5] POTENTIAL OPTIMIZED DISCRETE VARIABLE REPRESENTATION [J].

ECHAVE, J ;

CLARY, DC .

CHEMICAL PHYSICS LETTERS, 1992, 190 (3-4) :225-230

[6] Quasiclassical molecular dynamic calculations of vibrationally and rotationally state selected dissociation cross-sections:: N+N2(v,j)→3N [J].

Esposito, F ;

Capitelli, M .

CHEMICAL PHYSICS LETTERS, 1999, 302 (1-2) :49-54

[7] QCT calculations for the process N2(v)+N → N2(v′)+N in the whole vibrational range [J].

Esposito, F ;

Capitelli, M .

CHEMICAL PHYSICS LETTERS, 2006, 418 (4-6) :581-585

[8] Full dimensional quantum versus semiclassical reactivity for the bent transition state reaction N + N2 [J].

Faginas, Noelia ;

Huarte-Larranaga, Fermin ;

Lagana, Antonio .

CHEMICAL PHYSICS LETTERS, 2008, 464 (4-6) :249-255

[9] TIME-DEPENDENT PROPAGATION OF HIGH-ENERGY LASER-BEAMS THROUGH ATMOSPHERE [J].

FLECK, JA ;

MORRIS, JR ;

FEIT, MD .

APPLIED PHYSICS, 1976, 10 (02) :129-160

[10] Accurate Double Many-Body Expansion Potential Energy Surface for N3(4A") from Correlation Scaled ab Initio Energies with Extrapolation to the Complete Basis Set Limit [J].

Galvao, B. R. L. ;

Varandas, A. J. C. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2009, 113 (52) :14424-14430

← 1 2 3 4 5 →