Time-Dependent Reactive Scattering of the H- + H2 ↔ H2 + H- System

Autor:	Ralph Jaquet and, Martin Heinen
Rok vydání:	2001
Předmět:	Chemistry Scattering Wave packet Ab initio Molecule Physical and Theoretical Chemistry Atomic physics Potential energy Quantum Energy (signal processing)
Zdroj:	The Journal of Physical Chemistry A. 105:2738-2747
ISSN:	1520-5215 1089-5639
DOI:	10.1021/jp0045078
Popis:	Quantum mechanical calculations of reaction probabilities for the ion−neutral molecule collisions H- + H2 ↔ H2 + H- are performed by means of time-dependent wave packet propagation. Results for two different potential energy surfaces (ab initio and diatomics-in-molecules) are compared. The calculated state-to-state reaction probabilities using product-Jacobi-coordinates are compared with energy resolved reaction probabilities calculated with the flux-operator using reactant-Jacobi-coordinates and with time-independent calculations. The shallow potential well of ca. 0.05 eV leads to some resonances in the reaction probabilities. In addition, we present results for integral cross sections using the J-shifting method.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::a505e86f55df627d4a8b0a21786a76c7 https://doi.org/10.1021/jp0045078 Zobrazit plný text záznamu