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Localized orbitals in hydrogen bonded systems

✍ Scribed by J. Koller; A. Ažman

Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
147 KB
Volume
24
Category
Article
ISSN
0022-2860

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Akitio localized molecular orbitals are used to evaluate the diamagnetic shielding3 and the electiic field gadients \_' in hydrogen bcnded,systems. Recently, localized rno&dar orbitals (IMO'S)' Table 1 Law been determined in hydrogen bonded systems in Geometries and :nergies.

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It is shown that in two-or three-dimensional periodic systems with an odd number of electrons per unit cell no unitary transformation of the canonical Hartree-Fock orbitais can produce equivalent, localized orbitals for all electrons. However, in one-dimensional systems such orbit& can be found. The