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Singlet and Triplet Reaction Paths for Gas-Phase Zr + C 2 H 4 by Density Functional Theory

✍ Scribed by Porembski, Meredith; Weisshaar, James C.


Book ID
126944365
Publisher
American Chemical Society
Year
2001
Tongue
English
Weight
203 KB
Volume
105
Category
Article
ISSN
1089-5639

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Studies on density functional theory for
✍ Zhengyu Zhou; Aiping Fu; Dongmei Du πŸ“‚ Article πŸ“… 2000 πŸ› John Wiley and Sons 🌐 English βš– 205 KB πŸ‘ 2 views

Density functional theory (DFT) is used to theoretically investigate the electron-transfer (ET) reactions between M (Li, Na, Mg)-C 6 H 6 and M + -C 6 H 6 complexes in the gas phase. The geometry optimization of the metal-benzene complexes and the encounter state in the process of ET reaction was per