International Journal of Computational and Theoretical Chemistry

Volume 6, Issue 2, June 2018

  • Effect of an External Electric Field on Structure, Stability and Energetic of Mg2+CH3OH Complex: A DFT Study

    Safinaz H. El-Demerdash

    Issue: Volume 6, Issue 2, June 2018
    Pages: 28-36
    Received: 25 November 2018
    Accepted: 13 December 2018
    Published: 10 January 2019
    DOI: 10.11648/j.ijctc.20180602.11
    Abstract: To understand the structural and stability of fragmentation of Mg2+CH3OH Complex in gas phase under an external electric field, a quantum chemical calculation has been carried out with Density Functional Theory (DFT) at BMK/6-31+G (d). Different levels of applied electric field (0.0, 0.002, 0.004, 0.006, 0.008 and 0.01 a.u.) change the geometrical ... Show More