QMCF-MD Simulation and NBO Analysis of K(I) Ion in Liquid Ammonia

QMCF-MD Simulation and NBO Analysis of K(I) Ion in Liquid Ammonia

Ab initio of Quantum Mechanics Charge Field Molecular Dynamic (QMCF-MD) of K(I) ion in liquid ammonia has been studied. A Hartree-Fock level of theory was coupled with LANL2DZ ECP basis set for K(I) ion and DZP (Dunning) for ammonia. Two regions as first and second solvation shell were observed. In...

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Bibliographic Details
Main Authors: Yuniawan Hidayat, Ria Armunanto, Harno Dwi Pranowo
Format: Article
Language:English
Published: Universitas Gadjah Mada 2018-05-01
Series:Indonesian Journal of Chemistry
Subjects:
potassium
ammonia
simulation
ligand exchange
QMCF
NBO
Online Access:https://jurnal.ugm.ac.id/ijc/article/view/26788

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