Article ID Journal Published Year Pages File Type
5374487 Chemical Physics 2012 8 Pages PDF
Abstract
► Initial state and direct quantum approaches are compared for gas surface reactions. ► Transition state wave packet dynamics has advantages for multidimensional systems. ► Lattice vibration significantly increases the numerical effort in the TSWP approach.
Keywords
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Methane dissociation on Ni(1 1 1): Reaction probabilities using direct and initial state selected approaches
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