Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: the internal-coordinate multi-structural approximation

Physical Chemistry Chemical Physics : PCCP
Jingjing ZhengDonald G Truhlar

Abstract

Many methods for correcting harmonic partition functions for the presence of torsional motions employ some form of one-dimensional torsional treatment to replace the harmonic contribution of a specific normal mode. However, torsions are often strongly coupled to other degrees of freedom, especially other torsions and low-frequency bending motions, and this coupling can make assigning torsions to specific normal modes problematic. Here, we present a new class of methods, called multi-structural (MS) methods, that circumvents the need for such assignments by instead adjusting the harmonic results by torsional correction factors that are determined using internal coordinates. We present three versions of the MS method: (i) MS-AS based on including all structures (AS), i.e., all conformers generated by internal rotations; (ii) MS-ASCB based on all structures augmented with explicit conformational barrier (CB) information, i.e., including explicit calculations of all barrier heights for internal-rotation barriers between the conformers; and (iii) MS-RS based on including all conformers generated from a reference structure (RS) by independent torsions. In the MS-AS scheme, one has two options for obtaining the local periodicity param...Continue Reading

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Citations

Nov 29, 2013·Journal of the American Chemical Society·Stephen J KlippensteinDonald G Truhlar
May 23, 2012·The Journal of Physical Chemistry. a·Artur Ratkiewicz, Thanh N Truong
Jan 22, 2013·The Journal of Physical Chemistry. a·Muhammad Umer, Kai Leonhard
Dec 19, 2012·The Journal of Physical Chemistry. a·Prasenjit SealDonald G Truhlar
Jun 29, 2013·The Journal of Physical Chemistry. a·Claudette M Rosado-ReyesWilliam H Green
Jul 5, 2013·The Journal of Physical Chemistry. a·Wassja A KoppKai Leonhard
Jul 5, 2011·Physical Chemistry Chemical Physics : PCCP·Sijie LuoDonald G Truhlar
Oct 11, 2011·Physical Chemistry Chemical Physics : PCCP·Jingjing ZhengDonald G Truhlar
Jan 28, 2012·The Journal of Chemical Physics·Prasenjit SealDonald G Truhlar
Apr 12, 2013·The Journal of Chemical Physics·Antonio Fernández-Ramos
Sep 18, 2012·The Journal of Chemical Physics·Ewa PapajakDonald G Truhlar
Dec 10, 2015·Environmental Science & Technology·Don BetowskiThomas C Allison
Oct 21, 2015·The Journal of Physical Chemistry. B·Luis Simón-CarballidoAntonio Fernández-Ramos
Sep 9, 2015·The Journal of Physical Chemistry. a·Jingjing ZhengDonald G Truhlar
Dec 10, 2015·The Journal of Chemical Physics·Muhammad UmerKai Leonhard
Oct 6, 2015·The Journal of Physical Chemistry. a·A KhalfaP A Glaude
Mar 24, 2016·The Journal of Physical Chemistry. a·T Ferreira da CunhaD Skouteris
Nov 3, 2016·Journal of the American Chemical Society·Bo LongDonald G Truhlar
Dec 20, 2016·The Journal of Physical Chemistry. a·Kristian H MøllerHenrik G Kjaergaard
May 4, 2017·Journal of Chemical Theory and Computation·Junwei Lucas BaoDonald G Truhlar
Jun 15, 2017·Physical Chemistry Chemical Physics : PCCP·Xiaoyu LiDonald G Truhlar
Jul 1, 2017·Journal of Chemical Theory and Computation·Luis Simón-CarballidoAntonio Fernández-Ramos
Jul 14, 2017·The Journal of Physical Chemistry. a·Xiao ShanDavid C Clary
Apr 16, 2016·Physical Chemistry Chemical Physics : PCCP·J C Lizardo-HuertaR Fournet
Jan 23, 2016·Physical Chemistry Chemical Physics : PCCP·Ting TanEmily A Carter
May 6, 2015·Physical Chemistry Chemical Physics : PCCP·Caleb A ClassWilliam H Green
Nov 23, 2017·Chemical Society Reviews·Junwei Lucas Bao, Donald G Truhlar
Jun 7, 2018·Physical Chemistry Chemical Physics : PCCP·Shuming Bai, Mario Barbatti
Jan 12, 2019·Physical Chemistry Chemical Physics : PCCP·Yage GaoXiaoqing You

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