✦ LIBER ✦

Valence effective Hamiltonian method for molecular fragments

✍ Scribed by Ronald E. Hammer; Kenneth M. Sando

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 456 KB
Volume: 142
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)87248-2

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✦ Synopsis

The valence effective Hamiltonian method has been applied to the calculation of the electronic structures of molecular fragments. With increasing fragment size, charge densities and isolated orbital energies rapidly converge to those determined from a full molecule calculation.

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