2002年9月
Theoretical calculation of heat of formation and heat of combustion for several flammable gases
JOURNAL OF HAZARDOUS MATERIALS
- ,
- ,
- 巻
- 94
- 号
- 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.
- リンク情報
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- 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
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- DOI : 10.1016/S0304-3894(02)00011-0
- ISSN : 0304-3894
- CiNii Articles ID : 80015534898
- PubMed ID : 12141994
- Web of Science ID : WOS:000178324800002