MORATE 6.5: A new version of a computer program for direct dynamics calculations of chemical reaction rate constants

Abstract MORATE (Molecular Orbital RATE calculations) is a computer program for direct dynamics calculations of unimolecular and bimolecular rate constants of gas-phase chemical reactions involving atoms, diatoms, or polyatomic species. The dynamical methods used are conventional or variational transition state theory and multidimensional semiclassical approximations for tunneling and nonclassical reflection. Variational transition states are found by a one-dimensional search of generalized-transition... Title of program: MORATE, version 6.5/P6.5-M5.05mn Catalogue Id: ACLM_v2_0 [ADBO] Nature of problem The program calculates chemical reaction rate coefficients for uni- molecular or bimolecular gas-phase reactions. Rate constants can be computed for canonical or microcanonical ensembles or for specific vibrational states of selected modes with translational, rotational and other vibrational modes in thermal equilibrium. Versions of this program held in the CPC repository in Mendeley Data ACLM_v1_0; MORATE version 4.5/P4.5-M5.03; 10.1016/0010-4655(93)90172-9 ACLM_v2_0; MORATE, version 6.5/P6.5-M5.05mn; 10.1016/0010-4655(95)00038-H This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

摘要
MORATE（Molecular Orbital RATE calculations，分子轨道速率计算）是一款用于对涉及原子、双原子分子或多原子物种的气相化学反应的单分子与双分子速率常数开展直接动力学计算的计算机程序。其所采用的动力学方法涵盖常规过渡态理论（conventional transition state theory）与变分过渡态理论（variational transition state theory），以及用于隧穿（tunneling）和非经典反射（nonclassical reflection）的多维半经典近似（multidimensional semiclassical approximations）方案。变分过渡态可通过对广义过渡态的一维搜索进行确定……（原文此处存在截断）

程序名称：MORATE，版本6.5/P6.5-M5.05mn
目录编号：ACLM_v2_0 [ADBO]

问题类型：本程序用于计算单分子或双分子气相化学反应的化学反应速率系数。速率常数可针对正则系综（canonical ensemble）或微正则系综（microcanonical ensemble）进行计算，也可针对选定振动模式的特定振动态（此时平动、转动及其他振动模式处于热平衡状态）开展计算。

收录于门德雷数据（Mendeley Data）的CPC程序库中的本程序版本如下：
ACLM_v1_0；MORATE版本4.5/P4.5-M5.03；10.1016/0010-4655(93)90172-9
ACLM_v2_0；MORATE版本6.5/P6.5-M5.05mn；10.1016/0010-4655(95)00038-H

本程序源自贝尔法斯特女王大学维护的CPC程序库（1969-2018年）