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

Author

M. S. Choe
L. Jin
Donald E. Hagen, Missouri University of Science and TechnologyFollow
T. S. Chen, Missouri University of Science and TechnologyFollow
Chen Kwee Lutrus
S. H. S. Salk

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.

Recommended Citation

M. S. Choe et al., "Electronic Structure Study of Hydrogen-Bonded Water Clusters and Linear-Chain Ice Crystal Using a Modified Mndo," Tetrahedron, vol. 44, no. 24, pp. 7379 - 7384, Elsevier, Jan 1988.

The definitive version is available at https://doi.org/10.1016/S0040-4020(01)86233-5

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.

Publication Date

01 Jan 1988