MISC

2002年9月

Theoretical calculation of heat of formation and heat of combustion for several flammable gases

JOURNAL OF HAZARDOUS MATERIALS
  • S Kondo
  • ,
  • A Takahashi
  • ,
  • K Tokuhashi

94
1
開始ページ
37
終了ページ
45
記述言語
英語
掲載種別
DOI
10.1016/S0304-3894(02)00011-0
出版者・発行元
ELSEVIER SCIENCE BV

Heats of formation have been calculated by the Gaussian-2 (G2) and/or G2MP2 method for a number of flammable gases. As a result, it has been found that the calculated heat of formation for compounds containing, such atoms as fluorine and chlorine tends to deviate from the observed values more than calculations for other molecules do. A simple atom additivity correction (AAC) has been found effective to improve the quality of the heat of formation calculation from the G2 and G2MP2 theories for these molecules. The values of heat of formation thus obtained have been used to calculate the heat of combustion and related constants for evaluating the combustion hazard of flammable gases. (C) 2002 Elsevier Science B.V. All rights reserved.

Web of Science ® 被引用回数 : 19

リンク情報
DOI
https://doi.org/10.1016/S0304-3894(02)00011-0
CiNii Articles
http://ci.nii.ac.jp/naid/80015534898
PubMed
https://www.ncbi.nlm.nih.gov/pubmed/12141994
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000178324800002&DestApp=WOS_CPL
ID情報
  • DOI : 10.1016/S0304-3894(02)00011-0
  • ISSN : 0304-3894
  • CiNii Articles ID : 80015534898
  • PubMed ID : 12141994
  • Web of Science ID : WOS:000178324800002

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