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Electronic Structure Theory Study of the F − + CH 3 I → FCH 3 + I − Potential Energy Surface †

✍ Scribed by Zhang, Jiaxu; Hase, William L.

Book ID
124055673
Publisher
American Chemical Society
Year
2010
Tongue
English
Weight
916 KB
Volume
114
Category
Article
ISSN
1089-5639

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Potential energy surfaces for rotational
Potential energy surfaces for rotational excitation of CH3 product in photodissociation of CH3I
✍ Satoshi Yabushita; Keiji Morokuma 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 389 KB

Potential energy surfaces of low-lying excited states of CH,I have been calculated for symmetric (C,, ) and bent (C,) dissociation using the ab initio Cl method with the effective spin-orbit Hamiltonian. A small but significant bending torque arises for the A' surfaces near the 3E-2A, conical inters