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Multireference CI Study of Excitation Energies and Potential Energy Surfaces of CH 3 F †

✍ Scribed by Bauerfeldt, Glauco F.; Lischka, Hans


Book ID
126993069
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
112 KB
Volume
108
Category
Article
ISSN
1089-5639

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Potential energy surfaces for rotational
✍ 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