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Kinetics of equilibrium attainment between molecular glycolaldehyde structures in an aqueous solution

✍ Scribed by Glushonok, G. K. ;Glushonok, T. G. ;Shadyro, O. I.

Book ID: 112883397
Publisher: Springer
Year: 2000
Tongue: English
Weight: 373 KB
Volume: 41
Category: Article
ISSN: 0133-1736
DOI: 10.1007/bf02754560

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## Abstract A hybrid __ab initio__ QM/MM molecular dynamics simulation at the Hartree‐Fock level has been performed to investigate structural and dynamical parameters of the V^3+^ ion in dilute aqueous solution. A distorted octahedral structure with the average V^3+^‐O distance of 1.99 Å is evaluat