Roaming dynamics in the MgH+H→Mg+H2 reaction: Quantum dynamics calculations

被引：23

作者：

Takayanagi, Toshiyuki ^{[1
]}

Tanaka, Tomokazu ^{[1
]}

机构：

[1] Saitama Univ, Dept Chem, Sakura Ku, Saitama 3388570, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 504卷 / 4-6期

关键词：

POTENTIAL-ENERGY SURFACE; TRANSITION-STATE; PHOTODISSOCIATION; FORMALDEHYDE; DISSOCIATION; ACETALDEHYDE; DECOMPOSITION; SCATTERING; MECHANISM; PATHWAYS;

D O I：

10.1016/j.cplett.2011.02.002

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：

Reaction mechanisms of the MgH + H -> Mg + H-2 reaction have been investigated using quantum reactive scattering methods on a global ab initio potential energy surface. There exist two microscopic mechanisms in the dynamics of this reaction. One is a direct hydrogen abstraction reaction and the other proceeds via initial formation of a HMgH complex in the deep potential well. The result of the present quantum dynamics calculations suggests that the HMgH complex formed in the reaction mainly decays into the Mg + H-2 channel via a 'roaming mechanism' without going through the saddle point region. (C) 2011 Elsevier B. V. All rights reserved.

引用

页码：130 / 135

页数：6

共 50 条

[21] Quantum dynamics study on the exchange H + OH+ reaction [J].

Xu, Wenwu ;

Li, Wenliang ;

Zhang, Peiyu .

COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2013, 1012 :1-7

[22] Ab Initio Neural Network Potential Energy Surface and Quantum Dynamics Calculations on Na(2S) + H2 → NaH plus H Reaction [J].

Liu, Siwen ;

Cheng, Huiying ;

Cao, Furong ;

Sun, Jingchang ;

Yang, Zijiang .

MOLECULES, 2024, 29 (20)

[23] State-to-state Quantum Dynamics of Reaction N+NH→N2 +H [J].

Hu Xixi ;

Yang Junying ;

Xie Daiqian .

CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 2015, 36 (11) :2198-2203

[24] Seven-degree-of-freedom, quantum scattering dynamics study of the H2D++H2 reaction [J].

Wang, Dunyou ;

Xie, Zhen ;

Bowman, Joel M. .

JOURNAL OF CHEMICAL PHYSICS, 2010, 132 (08)

[25] Rotational resonances in the H2CO roaming reaction are revealed by detailed correlations [J].

Quinn, Mitchell S. ;

Nauta, Klaas ;

Jordan, Meredith J. T. ;

Bowman, Joel M. ;

Houston, Paul L. ;

Kable, Scott H. .

SCIENCE, 2020, 369 (6511) :1592-+

[26] Equilibrium properties of the reaction H2 ⇆ 2H by classical molecular dynamics simulations [J].

Skorpa, Ragnhild ;

Simon, Jean-Marc ;

Bedeaux, Dick ;

Kjelstrup, Signe .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2014, 16 (03) :1227-1237

[27] Quantum Dynamics Calculations of Na (32S, 32P) + HF → NaF plus H Reactions [J].

Yan, Wei ;

Tan, Rui Shan ;

Lin, Shi Ying .

JOURNAL OF PHYSICAL CHEMISTRY A, 2019, 123 (13) :2601-2609

[28] Mode specific dynamics in the H2 + SH → H + H2S reaction [J].

Lu, Dandan ;

Qi, Ji ;

Yang, Minghui ;

Behler, Joerg ;

Song, Hongwei ;

Li, Jun .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 18 (42) :29113-29121

[29] Quantum dynamics of H plus LiH reaction and its isotopic variants [J].

Roy, Tanmoy ;

Mahapatra, S. .

JOURNAL OF CHEMICAL PHYSICS, 2012, 136 (17)

[30] Quantum chemistry and dynamics of the abstraction reaction of H atoms from formaldehyde [J].

Siai, A. ;

Oueslati, I. ;

Kerkeni, Boutheina .

CHEMICAL PHYSICS, 2016, 474 :44-51

← 1 2 3 4 5 →