Vibrational spectra of phosphate ions in aqueous solution probed by first-principles molecular dynamics

The Journal of Physical Chemistry. a
Joost VandeVondeleGerald Mathias

Abstract

We have carried out "first-principles" Born-Oppenheimer molecular dynamics (BOMD) simulations of the phosphate ions H₂PO₄⁻ and HPO₄²⁻ in liquid water and have calculated their IR spectra by Fourier transform techniques from the trajectories. IR bands were assigned by a so-called "generalized normal coordinate analysis". The effects of including Hartree-Fock (HF) exchange into the density functional theory (DFT) computation of forces were studied by comparing results obtained with the well-known BP, BLYP, and B3LYP functionals. The neglect of dispersion in the functionals was empirically corrected. The inclusion of HF exchange turned out to yield dramatically improved and, thus, quite accurate descriptions of the IR spectra observed for H₂PO₄⁻ and HPO₄²⁻ in aqueous solution. An analysis of earlier computational results (Klähn, M. et al. J. Phys. Chem. A 2004, 108, 6186-6194) on these vibrational spectra, which had been obtained in a hybrid setting combining a BP description of the respective phosphate with a simple molecular mechanics (MM) model of its aqueous environment, revealed three different sources of error, (i) the BP force field of the phosphates is much too soft and would have required a substantial scaling of frequenc...Continue Reading

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Citations

Sep 24, 2014·The Journal of Physical Chemistry. a·Francesco Muniz-MirandaAlfonso Pedone
Oct 22, 2015·Physical Chemistry Chemical Physics : PCCP·Rene CostardBenjamin P Fingerhut
Mar 24, 2016·The Journal of Chemical Physics·Magnus SchwörerPaul Tavan
Jun 25, 2015·Physical Chemistry Chemical Physics : PCCP·Shou-Tian SunZhi-Feng Liu
Aug 10, 2015·The Journal of Chemical Physics·Mauro Del BenJoost VandeVondele
Apr 1, 2015·The Journal of Physical Chemistry. B·Andreas EiberweiserRichard Buchner
Jun 8, 2015·The Journal of Chemical Physics·Rene CostardThomas Elsaesser
Jul 13, 2013·The Journal of Physical Chemistry. B·Philipp TrösterPaul Tavan
Aug 22, 2014·The Journal of Physical Chemistry. B·Chao ZhangLeonardo Guidoni
Jan 21, 2014·The Journal of Physical Chemistry. B·Philipp TrösterPaul Tavan
Aug 19, 2015·The Journal of Physical Chemistry Letters·Eva PluhařováPavel Jungwirth
Mar 13, 2014·Journal of the American Chemical Society·Jian SunMartina Havenith
May 15, 2013·Physical Chemistry Chemical Physics : PCCP·Sergei D IvanovDominik Marx
Mar 16, 2013·Physical Chemistry Chemical Physics : PCCP·Christian ThöingTilman Kottke
Jul 31, 2014·Physical Chemistry Chemical Physics : PCCP·Francesco Muniz-MirandaAlfonso Pedone
Jun 3, 2020·The Journal of Physical Chemistry. B·Sangkha Borah
Dec 29, 2017·Langmuir : the ACS Journal of Surfaces and Colloids·Barbara Bianca GerbelliElisabeth Andreoli de Oliveira
Feb 8, 2019·Journal of Chemical Theory and Computation·Kiyoshi YagiYuji Sugita
Aug 23, 2019··Faeq A. Al-TemimeiMohsin K. Al-Khaykanee

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