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

Hiromi Nakai, Yusuke Yamauchi, Aiko Matsuda, Yoshiki Okada, Kazuo Takeuchi

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)61-67
Number of pages7
JournalJournal of Molecular Structure: THEOCHEM
Volume592
Issue number1-3
DOIs
Publication statusPublished - 2002 Sep 13

Keywords

  • Ab initio molecular dynamic simulation
  • Ammonia cluster ion
  • Collision cross-section
  • Collision reaction
  • Ionic nucleation process

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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