Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT)

Physical Chemistry Chemical Physics : PCCP
Peter MaxwellPaul L A Popelier

Abstract

An interaction between two atoms, bonded or non-bonded, consists of interatomic contributions: electrostatic energy, exchange energy and electronic correlation energy. Together with the intra-atomic energy of an atom, these contributions are the basic components of the Interacting Quantum Atom (IQA) energy decomposition scheme. Here, we investigate IQA's proper use in conjunction with an explicit implementation of the B3LYP functional. The recovery of the total molecular energy from the IQA components is emphasised, for the first time. A systematic study of three model systems of biological relevance, N-methylacetamide (NMA), the doubly capped tripeptide GlyGlyGly and an alloxan dimer, shows the stabilization effect of B3LYP on most of the interatomic exchange energies (V) compared to their Hartree-Fock values. Diagrams of exchange energies versus interatomic distance show the clustering of interactions, one cluster for each 1,n (n = 1 to 6 where the atoms are separated by n - 1 bonds). The positioning of some V values outside their expected cluster marks interesting interactions.

References

Jul 1, 1994·Physical Review. a·A Görling, M Levy
Oct 16, 2001·Inorganic Chemistry·R F Bader, C F Matta
Oct 13, 2004·Acta Crystallographica. Section A, Foundations of Crystallography·P L A PopelierM Rafat
Feb 12, 2005·Angewandte Chemie·Ralph PauliniFrançois Diederich
Jun 23, 2005·Journal of Molecular Graphics & Modelling·M RafatP L A Popelier
Oct 25, 2006·Journal of Computational Chemistry·A Martín PendásE Francisco
Nov 23, 2006·The Journal of Chemical Physics·A Martín PendásE Francisco
Nov 28, 2006·The Journal of Physical Chemistry. a·A Martín PendásM A Blanco
May 18, 2007·Journal of Computational Chemistry·M Rafat, P L A Popelier
Jun 7, 2008·Journal of Computational Chemistry·A Martín PendásE Francisco
Jul 14, 2010·Nature Chemical Biology·Gail J BartlettDerek N Woolfson
Jul 21, 2011·The Journal of Physical Chemistry. a·Timur I MadzhidovAngel Martín Pendás
Jan 17, 2013·The Journal of Chemical Physics·Vincent Tognetti, Laurent Joubert
Apr 5, 2013·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·M García-RevillaAngel Martín Pendás
Sep 5, 2013·The Journal of Physical Chemistry. a·Olga A SyzgantsevaLaurent Joubert
Sep 17, 2013·Chemistry : a European Journal·José Manuel Guevara-VelaTomás Rocha-Rinza
Mar 29, 2014·Physical Chemistry Chemical Physics : PCCP·Vincent Tognetti, Laurent Joubert
Feb 6, 2015·Chemistry : a European Journal·Kiamars Eskandari, Mina Lesani
Feb 24, 2015·Physical Chemistry Chemical Physics : PCCP·David Ferro-Costas, Ricardo A Mosquera
Jan 1, 2006·Journal of Chemical Theory and Computation·E FranciscoM A Blanco

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Citations

Mar 16, 2017·Chemistry : a European Journal·Pankaj Lochan BoraRadek Marek
Mar 16, 2017·Journal of Computational Chemistry·Timothy L Fletcher, Paul L A Popelier
Dec 13, 2016·Journal of Molecular Modeling·Vincent TognettiLaurent Joubert
Jun 16, 2017·Physical Chemistry Chemical Physics : PCCP·Ignacy Cukrowski, Pavel M Polestshuk
Jul 27, 2017·Physical Chemistry Chemical Physics : PCCP·Stuart J DaviePaul L A Popelier
Nov 23, 2017·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Gabriel J BuralliDarío J R Duarte
Mar 24, 2018·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Arpita VaradwajKoichi Yamashita
Jan 23, 2018·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Dimas SuárezAngel Martín Pendás
Oct 28, 2017·Journal of Computational Chemistry·Jesús Jara-Cortés, Jesús Hernández-Trujillo
Jul 5, 2017·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Vincent Tognetti, Laurent Joubert
Nov 3, 2017·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Arnaldo F SilvaPaul L A Popelier
Jun 5, 2018·Physical Chemistry Chemical Physics : PCCP·A Martín Pendás, E Francisco
Jun 23, 2018·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·José Manuel Guevara-VelaÁngel Martín Pendás
Nov 11, 2017·Journal of Computational Chemistry·Ibon AlkortaPaul L A Popelier
Oct 30, 2018·Physical Chemistry Chemical Physics : PCCP·Jesús Jara-CortésJesús Hernández-Trujillo
Feb 13, 2019·Physical Chemistry Chemical Physics : PCCP·Julen MunárrizJulia Contreras-García
Mar 12, 2019·Physical Chemistry Chemical Physics : PCCP·Ignacy Cukrowski
May 29, 2019·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Nasim OrangiPaul L A Popelier
Nov 21, 2019·Journal of Computational Chemistry·Zak E HughesPaul L A Popelier
Nov 8, 2018·Angewandte Chemie·Joseph P CampbellSeverin T Schneebeli
Apr 11, 2020·Journal of Computational Chemistry·Julien Pilmé
Jun 13, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Ibon AlkortaPaul L A Popelier
May 22, 2017·The Journal of Chemical Physics·Fariba Nazari, Jerry L Whitten
Aug 23, 2017·Journal of Molecular Modeling·Liguan PeiWenzuo Li
Aug 11, 2020·The Journal of Chemical Physics·Matthew J Burn, Paul L A Popelier
Apr 8, 2017·The Journal of Chemical Physics·Ewa Pastorczak, Clémence Corminboeuf
May 18, 2017·Dalton Transactions : an International Journal of Inorganic Chemistry·Josué Solís-HuitrónJosé Enrique Barquera-Lozada
Aug 26, 2017·Journal of Computational Chemistry·Peter I Maxwell, Paul L A Popelier
Oct 11, 2017·Scientific Reports·François ZielinskiPaul L A Popelier
Jan 26, 2020·Chemistry : a European Journal·José Enrique Barquera-Lozada
Aug 1, 2018·Chemical Science·Carlos OuteiralPaul L A Popelier
Oct 10, 2018·Journal of Computational Chemistry·Mirosław Jabłoński
Jun 13, 2020·Magnetic Resonance in Chemistry : MRC·John S LomasEric Brémond
Aug 8, 2020·Journal of Computational Chemistry·Víctor Manuel Castor-VillegasAlberto Fernández-Alarcón
Jan 27, 2019·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Oliver J BackhousePaul L A Popelier
Sep 10, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·José Manuel Guevara-VelaÁngel Martín Pendás
Aug 28, 2020·Physical Chemistry Chemical Physics : PCCP·David I Ramírez-Palma, Fernando Cortés-Guzmán
May 9, 2019·ChemistryOpen·Benjamin C B SymonsPaul L A Popelier

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