Barriometry - an enhanced database of accurate barrier heights for gas-phase reactions

• 資料種別: 記事
• タイトル: Barriometry - an enhanced database of accurate barrier heights for gas-phase reactions
• 著者標目: Chan, Bun; Simmie, John M.
• 出版年月日等: 2018-04-28
• 出版年（W3CDTF）: 2018-04-28
• タイトル（掲載誌）: Physical Chemistry Chemical Physics
• 巻号年月日等（掲載誌）: 20 16
• 掲載巻: 20
• 掲載号: 16
• 掲載ページ: 10732-10740
• 掲載年月日（W3CDTF）: 2018-04-28
• ISSN（掲載誌）: 14639076; 14639084
• 出版事項（掲載誌）: Royal Society of Chemistry
• 本文の言語コード: en
• 件名標目: 541
• 対象利用者: 一般
• 標準番号（その他）: PMID : 29349452
• DOI: 10.1039/c7cp08045j; https://doi.org/10.1039/c7cp08045j
• オンライン閲覧公開範囲: インターネット公開
• 著作権情報: c The Royal Society of Chemistry 2018
• 関連情報（URI）: http://hdl.handle.net/10069/38324; https://nagasaki-u.repo.nii.ac.jp/records/1079
• 連携機関・データベース: 国立情報学研究所 : CiNii Research; https://cir.nii.ac.jp/
• 提供元機関・データベース: 学術機関リポジトリデータベース; https://irdb.nii.ac.jp; CiNii Articles
• NII論文ID: 120006988054

• 要約等: The kinetics of many reactions are critically dependent upon the barrier heights for which accurate determination can be difficult. From the perspective of attaining such quantities using computational quantum chemistry, it is important to appropriately validate routine and efficient methodologies such as density functional theory (DFT) procedures. In the present study, we embark on the journey of establishing diverse databases using a consistent high-level quantum chemistry procedure, against which new and existing methodologies can be assessed. Thus, we have used the composite protocol W3X-L to provide more than 100 refined reference values for existing databases [e.g., Y. Zhao and D. G. Truhlar, J. Phys. Chem. A, 2005, 109, 5656] and additionally establish benchmark data that are of interest to atmospheric and combustion chemists. While our endeavor has just begun, assessment of various DFT methods with our existing results lends support to the use of MN15 as an adequate method for general kinetics applications. We also recommend the use of less-costly W2X and WG composite protocols for obtaining adequately accurate reference thermochemical values for larger molecular systems.
• オンライン閲覧公開範囲: インターネット公開
• 著作権情報: c The Royal Society of Chemistry 2018
• 異版（DOI）: 10.1039/C7CP08045J; https://doi.org/10.1039/C7CP08045J
• 連携機関・データベース: 国立情報学研究所 : 学術機関リポジトリデータベース（IRDB）（機関リポジトリ）; https://irdb.nii.ac.jp
• 提供元機関・データベース: 長崎大学 : 長崎大学学術研究成果リポジトリ