Estimation of Gas-Phase Thermokinetic Parameters. Volume I. A Fortran Program for Computing the Thermochemical Properties of Complex Gas Molecules by the Method of Group Additivity. Book 1. Volume II. Definition of Requirements for Estimation of Kinetic Parameters,

摘要

A FORTRAN program for calculating the thermodynamic properties of complex gas molecules by the method of group additivity is documented. Included in Book 1of Volume I are descriptions of the computational method,characteristics,functions,input/output formats,and logic structure of the program. Seventeen case calculations for diversely structured molecules are presented. Group additivity thermodynamic methods are applied to the calculation of Arrhenius parameters. Studies of several classes of unimolecular reactions are presented together with preliminary methods developed for the calculation of kinetic rate constants. The problems associated with bimolecular reactions are reviewed and some preliminary solutions suggested. Where required to support this work,thermodynamic functions of radical-containing groups,single bond strengths,and pi bond strengths for various compounds are calculated. A computer scheme to calculate the rate constants for simple unimolecular fission is presented. (Modified author abstract)