Full dimensional quantum mechanical calculations of the reaction probability of the H + NH3 collision based on a mixed Jacobi and Radau description.
J Chem Phys
; 150(20): 204301, 2019 May 28.
Article
em En
| MEDLINE
| ID: mdl-31153169
ABSTRACT
The collision between hydrogen and ammonia is a benchmark system to study chemical elementary reactions with five atoms. In this work, we present a description of the system based on mixed Jacobi and Radau coordinates combined with the time-dependent wave packet method to study the H + NH3 reaction. The Radau coordinates are used to describe the reactive moiety NH2. A salient feature of this approach is that the present coordinates have a great advantage that a very small number of basis set functions can be used to describe the NH2 group. Potential-optimized discrete variable representation basis is applied for the vibrational coordinates of the reagent NH3. The reaction probabilities for several initial vibrational states are presented in this paper. The role of the different vibrational excitations on the reactivity is thoroughly described.
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MEDLINE
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En
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J Chem Phys
Ano de publicação:
2019
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Article