Hyperpolarizability of 6-vertex carboranes quantum chemical study
نویسندگان
چکیده
منابع مشابه
Ab initio quantum chemical study of electron transfer in carboranes
The electron transfer (ET) properties of 10and 12-vertex carboranes are investigated by the ab initio Hartree–Fock method within the Marcus-Hush (MH) two-statemodel and the Koopman theorem (KT) approach. The calculated value of the ET coupling matrix element, VAB, is consistently higher in the KT approach than in the MH two-state model. For the carborane molecules functionalized by –CH2 groups ...
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ژورنال
عنوان ژورنال: Open Chemistry
سال: 2003
ISSN: 2391-5420
DOI: 10.2478/bf02479253