Electronic structure study of hydrogen-bonded water clusters and linear-chain ice crystal using a modified mndo
| Autor: | Donald E. Hagen, S. H. Suck Salk, T. S. Chen, L. Jin, M. S. Choe, C. K. Lutrus |
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| Rok vydání: | 1988 |
| Předmět: |
Ice crystals
Hydrogen Chemistry Organic Chemistry chemistry.chemical_element MNDO Electronic structure Biochemistry Molecular physics Crystal Crystallography Linear combination of atomic orbitals Drug Discovery Astrophysics::Earth and Planetary Astrophysics Ionization energy Electronic band structure Physics::Atmospheric and Oceanic Physics |
| Zdroj: | Tetrahedron. 44:7379-7384 |
| ISSN: | 0040-4020 |
| DOI: | 10.1016/s0040-4020(01)86233-5 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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