"Plug and play" full-dimensional ab initio potential energy and dipole moment surfaces and anharmonic vibrational analysis for CH4-H2O

Physical Chemistry Chemical Physics : PCCP
Chen QuJoel M Bowman

Abstract

The potential energy surface of the methane-water dimer is represented as the sum of a new intrinsic two-body potential energy surface and pre-existing intramolecular potentials for the monomers. Different fits of the CH4-H2O intrinsic two-body energy are reported. All these fits are based on 30 467 ab initio interaction energies computed at CCSD(T)-F12b/haTZ (aug-cc-pVTZ for C and O, cc-pVTZ for H) level of theory. The benchmark fit is a full-dimensional, permutationally-invariant analytical representation with root-mean-square (rms) fitting error of 3.5 cm(-1). Two other computationally more efficient two-body potentials are also reported, albeit with larger rms fitting errors. Of these a compact permutationally invariant fit is shown to be the best one in combining precision and speed of evaluation. An intrinsic two-body dipole moment surface is also obtained, based on MP2/haTZ expectation values, with an rms fitting error of 0.002 au. As with the potential, this dipole moment surface is combined with existing monomer ones to obtain the full surface. The vibrational ground state of the dimer and dissociation energy, D0, are determined by diffusion Monte Carlo calculations, and MULTIMODE calculations are performed for the IR ...Continue Reading

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Citations

Feb 18, 2016·The Journal of Physical Chemistry. a·Paul L HoustonJoel M Bowman
Aug 25, 2015·The Journal of Physical Chemistry. a·Riccardo ConteJoel M Bowman
Nov 18, 2015·Journal of Chemical Theory and Computation·Riccardo ConteJoel M Bowman
Jul 9, 2016·Physical Chemistry Chemical Physics : PCCP·János SarkaEdit Mátyus
Feb 15, 2017·Journal of Chemical Theory and Computation·Herzain I Rivera-ArrietaHenry F Schaefer
May 11, 2017·Journal of Chemical Theory and Computation·Fabio GabasMichele Ceotto
Jun 2, 2017·Physical Chemistry Chemical Physics : PCCP·János SarkaEdit Mátyus
Nov 3, 2015·Physical Chemistry Chemical Physics : PCCP·David CappellettiFernando Pirani
Feb 6, 2018·Annual Review of Physical Chemistry·Chen QuJoel M Bowman
Aug 31, 2017·Physical Chemistry Chemical Physics : PCCP·Alberto BaggioliAntonino Famulari
Nov 7, 2018·Physical Chemistry Chemical Physics : PCCP·Chen Qu, Joel M Bowman
Sep 25, 2020·Physical Chemistry Chemical Physics : PCCP·Chen QuJoel M Bowman
Mar 17, 2018·The Journal of Chemical Physics·Giovanni Di LibertoMichele Ceotto
Feb 9, 2018·Physical Chemistry Chemical Physics : PCCP·A Fredon, H M Cuppen
Dec 18, 2016·The Journal of Chemical Physics·Rogelio Isaac Delgado-VenegasAndreas M Köster
Jan 28, 2021·Accounts of Chemical Research·Adrien FredonHerma M Cuppen
Mar 28, 2020·Journal of Chemical Theory and Computation·Riccardo ConteJoel M Bowman
Oct 19, 2017·Journal of Chemical Theory and Computation·Kevin B MooreHenry F Schaefer
Nov 25, 2020·The Journal of Physical Chemistry. B·Marc RieraFrancesco Paesani
Mar 14, 2020·The Journal of Physical Chemistry. a·Emna SahnounKamel Hammami
Oct 19, 2021·The Journal of Physical Chemistry Letters·Apurba NandiJoel M Bowman

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