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

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

doi:10.1016/S0166-1280(02)00227-0

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

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

先進理工学部

研究成果: Article › 査読

7 被引用数 (Scopus)

抄録

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.

本文言語	English
ページ（範囲）	61-67
ページ数	7
ジャーナル	Journal of Molecular Structure: THEOCHEM
巻	592
号	1-3
DOI	https://doi.org/10.1016/S0166-1280(02)00227-0
出版ステータス	Published - 2002 9 13

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

文献へのアクセス

10.1016/S0166-1280(02)00227-0

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引用スタイル

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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.",

keywords = "Ab initio molecular dynamic simulation, Ammonia cluster ion, Collision cross-section, Collision reaction, Ionic nucleation process",

author = "Hiromi Nakai and Yusuke Yamauchi and Aiko Matsuda and Yoshiki Okada and Kazuo Takeuchi",

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AU - Nakai, Hiromi

AU - Yamauchi, Yusuke

AU - Matsuda, Aiko

AU - Okada, Yoshiki

AU - Takeuchi, Kazuo

PY - 2002/9/13

Y1 - 2002/9/13

N2 - 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.

AB - 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.

KW - Ab initio molecular dynamic simulation

KW - Ammonia cluster ion

KW - Collision cross-section

KW - Collision reaction

KW - Ionic nucleation process

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