Abstract
This paper describes recent progress in using algebraic variational methods and ℒ2 basis sets for converged quantum mechanical calculations of chemical reaction dynamics of the H + H2, O + H2, H + HBr, and F + H2 reactions and the isotopically substituted reactions D + H2 and O + HD and some of the reverse reactions. The paper emphasizes calculations based on the generalized Newton variational principle.
Original language | English (US) |
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Pages (from-to) | 7346-7352 |
Number of pages | 7 |
Journal | Journal of physical chemistry |
Volume | 94 |
Issue number | 19 |
DOIs | |
State | Published - 1990 |