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Vibrational Spectra of CO 2 -Electron Donor−Acceptor Complexes from ab Initio

✍ Scribed by Danten, Y.; Tassaing, T.; Besnard, M.


Book ID
126589560
Publisher
American Chemical Society
Year
2002
Tongue
English
Weight
153 KB
Volume
106
Category
Article
ISSN
1089-5639

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Electron donor-acceptor complexes of I2
✍ S. Salai Cheettu Ammal; S.P. Ananthavel; J. Chandrasekhar; P. Venuvanalingam; M. 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 308 KB

The charge-transfer complexes of 12 with the n-donors diethyl ether and diethyl sulfide were studied at the Hartree-Fock and MP2 levels. The structures were fully optimized using the 3-21G ( \* ) basis set as well as with effective core potentials. The calculations consistently yield a C2v structure