两种不同势能面上碰撞诱导解离模拟的比较分析

IF 1.4 4区化学 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL

Russian Journal of Physical Chemistry B Pub Date : 2025-01-15 DOI:10.1134/S1990793124701409

V. M. Azriel’, V. M. Akimov, E. V. Ermolova, D. B. Kabanov, L. I. Kolesnikova, L. Yu. Rusin, M. B. Sevryuk

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引用次数: 0

摘要

本文给出了CsBr分子与Xe原子（碰撞能量为3 ~ 12 eV）在两个非绝热势能面上碰撞离解的准经典轨迹模拟结果，这两个非绝热势能面对于氙原子和溴离子之间的成对相互作用势的势阱和排斥壁参数不同。两个解离通道（原子离子的形成和离子络合物XeCs+的形成）的动力学特性实际上与Xe和Br -之间的相互作用势无关。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

A Comparative Analysis of Simulation of Collision Induced Dissociation on Two Different Potential Energy Surfaces

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A Comparative Analysis of Simulation of Collision Induced Dissociation on Two Different Potential Energy Surfaces

We present the results of quasiclassical trajectory simulation of dissociation of CsBr molecules in collisions with Xe atoms (at collision energies ranging from 3 to 12 eV) on two diabatic potential energy surfaces differing in the parameters of the potential well and of the repulsive wall for the pairwise interaction potential between the xenon atom and the bromide anion. The dynamical characteristics of both the dissociation channels (of the formation of the atomic ions and of that of the ionic complex XeCs⁺) are practically independent of the interaction potential between Xe and Br^–.

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来源期刊

Russian Journal of Physical Chemistry B 化学-物理：原子、分子和化学物理

CiteScore

2.20

自引率

71.40%

发文量

106

审稿时长

4-8 weeks

期刊介绍： Russian Journal of Physical Chemistry B: Focus on Physics is a journal that publishes studies in the following areas: elementary physical and chemical processes; structure of chemical compounds, reactivity, effect of external field and environment on chemical transformations; molecular dynamics and molecular organization; dynamics and kinetics of photoand radiation-induced processes; mechanism of chemical reactions in gas and condensed phases and at interfaces; chain and thermal processes of ignition, combustion and detonation in gases, two-phase and condensed systems; shock waves; new physical methods of examining chemical reactions; and biological processes in chemical physics.