✦ LIBER ✦

Ab initio molecular dynamics studies of the photodissociation of formaldehyde, H[sub 2]CO→H[sub 2]+CO: Direct classical trajectory calculations by MP2 and density functional theory

✍ Scribed by Li, Xiaosong; Millam, John M.; Schlegel, H. Bernhard

Book ID: 126960320
Publisher: American Institute of Physics
Year: 2000
Tongue: English
Weight: 260 KB
Volume: 113
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.1323503

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Glyoxal photodissociation. An ab initio

Glyoxal photodissociation. An ab initio direct classical trajectory study of C[sub 2]H[sub 2]O[sub 2]→H[sub 2]+2 CO

✍ Li, Xiaosong; Millam, John M.; Schlegel, H. Bernhard 📂 Article 📅 2001 🏛 American Institute of Physics 🌐 English ⚖ 774 KB

Energy-Flow Dynamics in the Molecular Ch

Energy-Flow Dynamics in the Molecular Channel of Propanal Photodissociation, C 2 H 5 CHO → C 2 H 6 + CO: Direct ab Initio Molecular Dynamics Study

✍ Kurosaki, Yuzuru 📂 Article 📅 2006 🏛 American Chemical Society 🌐 English ⚖ 177 KB

Theoretical studies of the HO+O⇔HO[sub 2

Theoretical studies of the HO+O⇔HO[sub 2]⇔H+O[sub 2] reaction. II. Classical trajectory calculations on an ab initio potential for temperatures between 300 and 5000 K

✍ Ushakov, V. G.; Troe, J. 📂 Article 📅 2001 🏛 American Institute of Physics 🌐 English ⚖ 391 KB

Ab initio molecular dynamics studies of

Ab initio molecular dynamics studies of the OH + D2 → HOD + D reaction: Direct classical trajectory calculations by MP2

✍ Xiaofeng Tian; Tao Gao; Na He; Zhihui Zhang 📂 Article 📅 2008 🏛 Elsevier Science 🌐 English ⚖ 223 KB

Density Functional Theory and Ab Initio

Density Functional Theory and Ab Initio Direct Dynamics Studies on the Hydrogen Abstraction Reactions of SiH 4- n (CH 3 ) n + H → SiH 3- n (CH 3 ) n + H 2 , n = 1−3

✍ Yu, Xin; Li, Shen-Min; Xu, Zhen-Feng; Li, Ze-Sheng; Sun, Chia-Chung 📂 Article 📅 2001 🏛 American Chemical Society 🌐 English ⚖ 106 KB

The structure and binding energies of th

The structure and binding energies of the van der Waals complexes of Ar and N[sub 2] with phenol and its cation, studied by high level ab initio and density functional theory calculations

✍ Vincent, Mark A.; Hillier, Ian H.; Morgado, Claudio A.; Burton, Neil A.; Shan, X 📂 Article 📅 2008 🏛 American Institute of Physics 🌐 English ⚖ 379 KB