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Study of the structure of molecular complexes. IV. The Hartree-Fock potential for the water dimer and its application to the liquid state

โœ Scribed by Popkie, H.


Book ID
127281831
Publisher
American Institute of Physics
Year
1973
Tongue
English
Weight
836 KB
Volume
59
Category
Article
ISSN
0021-9606

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In this article, we present a study of the localization and properties of the molecular orbitals (MOs) of polyatomic systems by using a comprehensive version of the G1 model. In this version, the wave function is written as a DODS product of univocally determined spin orbitals (MOs), "projected" on