Ab initio MD simulation of collision reaction between ammonia cluster ion and ammonia monomer

Autor:	Yusuke Yamauchi, Aiko Matsuda, Kazuo Takeuchi, Yoshiki Okada, Hiromi Nakai
Rok vydání:	2002
Předmět:	Ab initio Trimer Condensed Matter Physics Collision Biochemistry Molecular physics Ion chemistry.chemical_compound Molecular dynamics Ammonia Monomer chemistry Physics::Atomic and Molecular Clusters Cluster (physics) Physical and Theoretical Chemistry Atomic physics Nuclear Experiment
Zdroj:	Journal of Molecular Structure: THEOCHEM. 592:61-67
ISSN:	0166-1280
DOI:	10.1016/s0166-1280(02)00227-0
Popis:	Ab initio molecular dynamic (MD) simulations were performed for investigating collision reaction between NH4+(NH3)2 trimer and ND3 monomer. Collision cross-section with the use of three criteria was obtained for the collision energy of 0.1–1.0 eV. The MD simulation showed that the reaction followed by the collision is closely connected with the degree of contact in the first collision.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::80ec4d089d9995f1647db7e3975a1952 https://doi.org/10.1016/s0166-1280(02)00227-0 Zobrazit plný text záznamu Full Text from ScienceDirect