ISSN print edition: 0366-6352
ISSN electronic edition: 1336-9075
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Strictly localized molecular orbitals of compounds containing halogen-copper bond by the EMOA method

R. Boča

Department of Inorganic Chemistry, Slovak Technical University, 88037 Bratislava

 

Abstract:  Strictly localized molecular orbitals have been constructed explicitly from directional one-centric wave functions, i.e. from hybrid atomic orbitals. The EMOA method has been applied on series of compounds containing fluorine- and chlorine—copper bond. Binding energies and charge distributions have been calculated.

Full paper in Portable Document Format: 301a13.pdf

 

Chemical Papers 30 (1) 13–20 (1976)

Sunday, June 20, 2021

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