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Ab Initio Study of the Geometries, Jahn–Teller Distortions, and Electronic Charge Distribution in the CH4+ Ion

✍ Scribed by Arents, John

Book ID: 115441427
Publisher: American Institute of Physics
Year: 1970
Tongue: English
Weight: 593 KB
Volume: 53
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.1673835

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## Abstract The hydration structure of Cr^2+^ has been studied using molecular dynamics (MD) simulations including three‐body corrections and combined __ab initio__ quantum mechanical/molecular mechanical (QM/MM) MD simulations at the Hartree‐Fock level. The structural properties are determined in