Quantum wave packet approach to the Eley–Rideal reactive scattering between a gas phase atom and an adsorbate

Abstract
A quantum wave packet code for studying Eley–Rideal scattering reactions of gas phase atoms with atoms adsorbed onto a rigid substrate is described. The flat surface approximation reduces the full treatment to three-dimensional (3D) numerical resolutions. The time evolution relies on the split operator propagator in a discrete, cylindrical coordinate representation. A pseudospectral strategy is used to evaluate efficiently the Hamiltonian operation by means of sequential 1D transformations be...

Title of program: ERWP
Catalogue Id: ADOF_v1_0

Nature of problem
Reaction cross sections and product rovibrational (nu,j) distributions are computed for the direct-impact {A + BS(nu) => AB(nu,j) + S} molecular recombination process, where initially, A is a gas phase atom, B an atom adsorbed onto a substrate S, and nu indexes the quantum state of the adsorbate vibration with respect to the surface.

Versions of this program held in the CPC repository in Mendeley Data
ADOF_v1_0; ERWP; 10.1016/S0010-4655(01)00165-5

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

摘要：本文描述了一款用于研究气相原子与吸附于刚性衬底上的原子之间的伊利-里德尔（Eley–Rideal）散射反应的量子波包程序代码。平表面近似将完整处理流程简化为三维（3D）数值求解。时间演化采用离散柱坐标表象下的分裂算符传播子进行计算。通过一维变换序列高效求解哈密顿量运算，采用伪谱策略……

程序名称：ERWP
目录编号：ADOF_v1_0

问题属性
针对直接碰撞{A + B S(ν) → AB(ν,j) + S}型分子复合过程，计算其反应截面与产物振转（ν,j）分布。其中初始状态下，A为气相原子，B为吸附于衬底S上的原子，ν为吸附质相对于表面的振动量子态索引。

Mendeley数据集中CPC程序库收录的本程序版本：ADOF_v1_0；ERWP；10.1016/S0010-4655(01)00165-5

本程序源自贝尔法斯特女王大学所维护的CPC程序库（1969-2019年）