Ab initio energetic calculations of elementary reactions relevant to low-temperature silane oxidation by gaussian-2 theory

Shigeo Kondo, Kazuaki Tokuhashi, Hidekazu Nagai, Akifumi Takahashi, Masahiro Kaise, Masaaki Sugie, Mutsumi Aoyagi, Koichi Mogi, Satoshi Minamino

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

Ab initio G-2 calculations have been carried out for a number of elementary reactions relevant to low-temperature silane oxidation. The calculations have been made to identify the chain-branching process which enables the spontaneous ignition of silane at room temperature. Extensive calculations have also been made for the reactions of major intermediates with hydrogen atoms and water vapor.

Original languageEnglish
Pages (from-to)6015-6022
Number of pages8
JournalJournal of Physical Chemistry A
Volume101
Issue number34
DOIs
Publication statusPublished - Aug 21 1997

Fingerprint

Silanes
silanes
Oxidation
oxidation
Steam
Temperature
ignition
Ignition
water vapor
Hydrogen
hydrogen atoms
vapors
Atoms
room temperature

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Cite this

Ab initio energetic calculations of elementary reactions relevant to low-temperature silane oxidation by gaussian-2 theory. / Kondo, Shigeo; Tokuhashi, Kazuaki; Nagai, Hidekazu; Takahashi, Akifumi; Kaise, Masahiro; Sugie, Masaaki; Aoyagi, Mutsumi; Mogi, Koichi; Minamino, Satoshi.

In: Journal of Physical Chemistry A, Vol. 101, No. 34, 21.08.1997, p. 6015-6022.

Research output: Contribution to journalArticle

Kondo, S, Tokuhashi, K, Nagai, H, Takahashi, A, Kaise, M, Sugie, M, Aoyagi, M, Mogi, K & Minamino, S 1997, 'Ab initio energetic calculations of elementary reactions relevant to low-temperature silane oxidation by gaussian-2 theory', Journal of Physical Chemistry A, vol. 101, no. 34, pp. 6015-6022. https://doi.org/10.1021/jp970313p
Kondo, Shigeo ; Tokuhashi, Kazuaki ; Nagai, Hidekazu ; Takahashi, Akifumi ; Kaise, Masahiro ; Sugie, Masaaki ; Aoyagi, Mutsumi ; Mogi, Koichi ; Minamino, Satoshi. / Ab initio energetic calculations of elementary reactions relevant to low-temperature silane oxidation by gaussian-2 theory. In: Journal of Physical Chemistry A. 1997 ; Vol. 101, No. 34. pp. 6015-6022.
@article{9a40235bc039415bae58b847c2e58d9d,
title = "Ab initio energetic calculations of elementary reactions relevant to low-temperature silane oxidation by gaussian-2 theory",
abstract = "Ab initio G-2 calculations have been carried out for a number of elementary reactions relevant to low-temperature silane oxidation. The calculations have been made to identify the chain-branching process which enables the spontaneous ignition of silane at room temperature. Extensive calculations have also been made for the reactions of major intermediates with hydrogen atoms and water vapor.",
author = "Shigeo Kondo and Kazuaki Tokuhashi and Hidekazu Nagai and Akifumi Takahashi and Masahiro Kaise and Masaaki Sugie and Mutsumi Aoyagi and Koichi Mogi and Satoshi Minamino",
year = "1997",
month = "8",
day = "21",
doi = "10.1021/jp970313p",
language = "English",
volume = "101",
pages = "6015--6022",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "ACS Publications",
number = "34",

}

TY - JOUR

T1 - Ab initio energetic calculations of elementary reactions relevant to low-temperature silane oxidation by gaussian-2 theory

AU - Kondo, Shigeo

AU - Tokuhashi, Kazuaki

AU - Nagai, Hidekazu

AU - Takahashi, Akifumi

AU - Kaise, Masahiro

AU - Sugie, Masaaki

AU - Aoyagi, Mutsumi

AU - Mogi, Koichi

AU - Minamino, Satoshi

PY - 1997/8/21

Y1 - 1997/8/21

N2 - Ab initio G-2 calculations have been carried out for a number of elementary reactions relevant to low-temperature silane oxidation. The calculations have been made to identify the chain-branching process which enables the spontaneous ignition of silane at room temperature. Extensive calculations have also been made for the reactions of major intermediates with hydrogen atoms and water vapor.

AB - Ab initio G-2 calculations have been carried out for a number of elementary reactions relevant to low-temperature silane oxidation. The calculations have been made to identify the chain-branching process which enables the spontaneous ignition of silane at room temperature. Extensive calculations have also been made for the reactions of major intermediates with hydrogen atoms and water vapor.

UR - http://www.scopus.com/inward/record.url?scp=0031207833&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0031207833&partnerID=8YFLogxK

U2 - 10.1021/jp970313p

DO - 10.1021/jp970313p

M3 - Article

AN - SCOPUS:0031207833

VL - 101

SP - 6015

EP - 6022

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 34

ER -