Electronic properties of liquid ammonia: a sequential molecular dynamics/quantum mechanics approach

The Journal of Chemical Physics
T S AlmeidaSylvio Canuto

Abstract

The electronic properties of liquid ammonia are investigated by a sequential molecular dynamics/quantum mechanics approach. Quantum mechanics calculations for the liquid phase are based on a reparametrized hybrid exchange-correlation functional that reproduces the electronic properties of ammonia clusters [(NH3)n; n=1-5]. For these small clusters, electron binding energies based on Green's function or electron propagator theory, coupled cluster with single, double, and perturbative triple excitations, and density functional theory (DFT) are compared. Reparametrized DFT results for the dipole moment, electron binding energies, and electronic density of states of liquid ammonia are reported. The calculated average dipole moment of liquid ammonia (2.05+/-0.09 D) corresponds to an increase of 27% compared to the gas phase value and it is 0.23 D above a prediction based on a polarizable model of liquid ammonia [Deng et al., J. Chem. Phys. 100, 7590 (1994)]. Our estimate for the ionization potential of liquid ammonia is 9.74+/-0.73 eV, which is approximately 1.0 eV below the gas phase value for the isolated molecule. The theoretical vertical electron affinity of liquid ammonia is predicted as 0.16+/-0.22 eV, in good agreement with th...Continue Reading

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Citations

Mar 10, 2010·The Journal of Chemical Physics·T S Almeida, B J Costa Cabral
Nov 25, 2014·Nature Communications·H LuA Gruverman
Dec 11, 2014·Annual Review of Physical Chemistry·Peter Vöhringer
Feb 13, 2016·Chemistry : a European Journal·Tawfik A KhattabThomas M Klapötke
Oct 6, 2018·Physical Chemistry Chemical Physics : PCCP·Tim Vogler, Peter Vöhringer
Oct 23, 2008·The Journal of Physical Chemistry. a·Paweł SiudaJoanna Sadlej
Aug 8, 2013·The Journal of Physical Chemistry. a·Adam H C WestRuth Signorell
Jan 26, 2012·The Journal of Physical Chemistry. B·Janus UrbanekPeter Vöhringer
Apr 9, 2013·Journal of Chemical Theory and Computation·Esam A Orabi, Guillaume Lamoureux
Aug 12, 2014·Journal of Chemical Theory and Computation·Esam A Orabi, Guillaume Lamoureux

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