Title

Electronic Structure Study of Hydrogen-Bonded Water Clusters and Linear-Chain Ice Crystal Using a Modified Mndo

Abstract

A revised version of MNDO is employed particularly for the treatment of hydrogen-bonded water clusters and linear-chain ice. The computed results of the average hydrogen-bond energies and the first ionization energies for large water clusters and ice are found to correlate well with observation. In addition, using the tight-binding crystal orbital method of LCAO, the band structure of the linear-chain ice is reported.

Department(s)

Physics

Second Department

Mechanical and Aerospace Engineering

International Standard Serial Number (ISSN)

0040-4020

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 1988 Elsevier, All rights reserved.

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