Ab initio classical trajectory study of H2CO→H2+CO dissociation

Wei Chen, William L. Hase, H. Bernhard Schlegel

Research output: Contribution to journalArticle

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Abstract

Classical trajectories for H2CO→H2+CO dissociation have been calculated directly from ab initio molecular orbital computations at the HF/3-21G and HF/6-31G** levels of theory, without constructing a global potential energy surface. The classical equations of motion were integrated on the local fifth-order polynomial surfaces fitted to the energies, gradients and hessians computed at the beginning and end points of each step along the trajectory. The calculated vibrational and rotational energy distributions and average impact parameter of the products are in very good agreement with experiment. The relative translational energy is higher than experiment because the barrier is overestimated at both levels of theory.

Original languageEnglish
Pages (from-to)436-442
Number of pages7
JournalChemical Physics Letters
Volume228
Issue number4-5
DOIs
StatePublished - Oct 7 1994

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