1.
J Comput Chem
; 23(14): 1375-89, 2002 Nov 15.
Article
in English
| MEDLINE
| ID: mdl-12214320
ABSTRACT
This article presents and overviews the CHIMERA program package, which provides a user-friendly graphical interface between quantum chemistry and chemical kinetics programs. CHIMERA facilitates calculations of rate constants for gas-phase reactions using transition state and Rice-Ramsperger-Kassel-Marcus theories. The program includes computational modules for simulation of gas-phase kinetics using simplified reactor models and for computation of chemical equilibria. The review includes a description of the theory implemented in the code, the program description, the general strategy of calculations using CHIMERA, and illustrative examples of the program application.