Electronic Structure Study of Hydrogen-Bonded Water Clusters and Linear-Chain Ice Crystal Using a Modified Mndo
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.
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 http://dx.doi.org/10.1016/S0040-4020(01)86233-5
Mechanical and Aerospace Engineering
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Article - Journal
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