Investigation of the Structural and Dynamical Properties of Cu<sup>+</sup> in Liquid Ammonia: A Quantum Mechanical Charge Field (QMCF) Molecular Dynamics Study

Investigation of the Structural and Dynamical Properties of Cu<sup>+</sup> in Liquid Ammonia: A Quantum Mechanical Charge Field (QMCF) Molecular Dynamics Study

A quantum mechanical charge field (QMCF) molecular dynamics (MD) simulation has been carried out to describe the structural and dynamical properties of Cu+ ion in liquid ammonia. The first and second shells were treated by ab initio quantum mechanics at the Hartree−Fock (HF) level with the DZP-Dunni...

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Bibliographic Details
Main Authors: Wahyu Dita Saputri, Karna Wijaya, Ria Armunanto
Format: Article
Language:English
Published: Department of Chemistry, Universitas Gadjah Mada 2017-11-01
Series:Indonesian Journal of Chemistry
Subjects:
structural
dynamical
Cu+ ion
liquid ammonia
QMCF
Online Access:https://jurnal.ugm.ac.id/ijc/article/view/26809

Internet

https://jurnal.ugm.ac.id/ijc/article/view/26809

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