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Updated: Aug 13, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
Published on: July 19, 2019
A quasiclassical trajectory study of collisional energy transfer and dissociation in He + H2(v,j) using a new
1Program in Chemistry, University of Northern British Columbia, Prince George, British Columbia, V2N 4Z9 Canada.
Abstract:
Quasiclassical trajectories for He + H2 were carried out using the recent ab initio potential of Boothroyd, Martin, and Peterson (J. Chem. Phys. 2003, 119, 3187) and results for the 348 (v, j) states of H2 are compared to those of earlier calculations that used the potential of Wilson, Kapral, and Burns (Chem. Phys. Lett. 1974, 24, 4884). Examined are the cross sections for energy transfer and dissociation, the extent of threshold elevation, and the interconversion of vibrational and rotational energy. Implications for modeling the interstellar medium are discussed.
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