Tn. Truong et Ttt. Truong, A reaction class approach with the integrated molecular orbital plus molecular orbital methodology, CHEM P LETT, 314(5-6), 1999, pp. 529-533
We investigate the use of the reaction-class approach within the integrated
molecular + molecular orbital (IMOMO) methodology for improving energetic
information of chemical reactions. We have tested this approach using two c
lasses of hydrogen abstraction reactions. One is abstraction from saturated
hydrocarbons and the other from unsaturated hydrocarbons. For saturated hy
drocarbon systems, this approach yields average unsign errors of the order
of 1 kcal/mol in the reaction energy and about 0.2 kcal/mol in the barrier
height. The errors are larger in the unsaturated hydrocarbon systems and ar
e of the order of 2 kcal/mol. Analysis of the performance shows that this a
pproach provides a practical and cost-effective tool for studying reactions
involving large molecules. (C) 1999 Elsevier Science B.V. All rights reser
ved.