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MNDO calculations of systems containing hydrogen bonds (1987)

Voityuk, Alexander A. ; Bliznyuk, Andrey A.

Springer

Theoretical chemistry accounts 72 (1987), S. 223-228

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ISSN: 1432-2234

Keywords: MNDO ; Hydrogen bond ; Proton transfer ; Parametrisation

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract A modified MNDO method, which can be used in the studies on structures with hydrogen bonds X′-H-X″, X′, X″ = N, O, is described. Results for a wide range of molecular complexes are reported. Energies of hydrogen bonds are reproduced with useful accuracy. The modified MNDO seems to give more reliable values of hydrogen bond energies and barrier heights of proton transfers than 4-31G ab initio model.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00527665

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