POLYRATE 4: A new version of a computer program for the calculation of chemical reaction rates for polyatomics

Abstract POLYRATE is a computer program for the calculation of chemical reaction rates of polyatomic species (and also atoms and diatoms as special cases). Version 1.1 was submitted to the CPC Program Library in 1987, and since that time we have considerably improved the program and made it more portable, and we have added several new capabilities, resulting in the present improved version 4. The methods used are variational or conventional transition state theory and multidimensional semiclassical ad... Title of program: POLYRATE 4.0.1 Catalogue Id: ABBD_v2_0 [ACJC] Nature of problem The program calculates unimolecular and bimolecular chemical reaction rates of polyatomic species (and also of atoms and diatoms as special cases) from analytic potential energy functions or electronic structure input files. Rate constants may be calculated for canonical or micro- canonical ensembles and for reactions in the gas phase or solid state or at gas-solid interfaces. In addition, rates may be calculated for adiabatic and diabatic reactions in which one or more of the vibrational modes ... Versions of this program held in the CPC repository in Mendeley Data ABBD_v1_0; POLYRATE; 10.1016/0010-4655(87)90069-5 ABBD_v2_0; POLYRATE 4.0.1; 10.1016/0010-4655(92)90012-N ABBD_v3_0; POLYRATE, version 6.5; 10.1016/0010-4655(95)00037-G This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

摘要：POLYRATE是一款用于计算多原子物种（特殊情况下也可涵盖原子与双原子分子）化学反应速率的计算机程序。1987年，其1.1版本提交至CPC程序库；此后，研发团队对该程序进行了大幅优化，提升了其可移植性，并新增了多项功能，最终形成了当前的改进版4。其所采用的计算方法包括变分或传统过渡态理论以及多维半经典……程序名称：POLYRATE 4.0.1。目录编号：ABBD_v2_0 [ACJC]。问题本质：本程序可基于解析势能函数或电子结构输入文件，计算多原子物种（特殊情况下包含原子与双原子分子）的单分子与双分子化学反应速率。可针对正则系综或微正则系综，以及气相、固态或气固界面处的反应计算速率常数。此外，还可针对包含一个或多个振动模式的绝热与非绝热反应计算反应速率……存放在Mendeley Data的CPC仓库中的本程序版本如下：ABBD_v1_0；POLYRATE；10.1016/0010-4655(87)90069-5 ABBD_v2_0；POLYRATE 4.0.1；10.1016/0010-4655(92)90012-N ABBD_v3_0；POLYRATE 版本6.5；10.1016/0010-4655(95)00037-G 本程序源自贝尔法斯特女王大学托管的CPC程序库（1969-2018年）。

搜集汇总

背景与挑战

背景概述

POLYRATE 4是一个计算多原子化学物质反应速率的计算机程序，适用于单分子和双分子反应，支持多种反应环境和理论方法。该程序是1987年版本1.1的改进版，增加了新功能并提高了可移植性。