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A theoretical study of the addition of atomic boron to water.

✍ Scribed by Margarida Alberti; Ramón Sayós; Miguel González; Josep Bofill; Antonio Aguilar

Book ID
119117204
Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
220 KB
Volume
166
Category
Article
ISSN
0166-1280

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✍ Chih-Hao Chin; Alexander M. Mebel; Der-Yan Hwang 📂 Article 📅 2003 🏛 Elsevier Science 🌐 English ⚖ 231 KB

Ab initio and density functional G2M(MP2)//B3LYP/6-311+G(d) calculations have been carried out to investigate the potential energy surface for the B + CO 2 ! BO + CO reaction. The most favorable reaction pathway has been shown to be B + CO 2 (0.0 kcal/mol) ! TS1 (19.2 kcal/mol) ! trans-BOCO ()25.1 k