Two-component, ab initio potential energy surface for CO2 -H2 O, extension to the hydrate clathrate, CO2 @(H2 O)20 , and VSCF/VCI vibrational analyses of both

The Journal of Chemical Physics
Qingfeng Kee Wang, Joel M Bowman

Abstract

We report an ab initio, full-dimensional, potential energy surface (PES) for CO2-H2O, in which two-body interaction energies are fit using a basis of permutationally invariant polynomials and combined with accurate potentials for the non-interacting monomers. This approach which we have termed "plug and play" is extended here to improve the precision of the 2-body fit in the long range. This is done by combining two separate fits. One is a fit to 47 593 2-body energies in the region of strong interaction and approaching the long range, and the second one is a fit to 6244 2-body energies in the long range. The two fits have a region of overlap which permits a smooth switch from one to the other. All energies are obtained at the CCSD(T)-F12b/aug-cc-pVTZ level of theory. Properties of the full PES, i.e., stationary points, harmonic frequencies of the global minimum, etc., are shown to be in excellent agreement with direct CCSD(T)-F12b/aug-cc-pVTZ results. Diffusion Monte Carlo calculations of the dimer zero-point energy (ZPE) are performed, and a dissociation energy, D0, of 787 cm-1 is obtained using that ZPE, De, and the rigorous ZPEs of the monomers. Using a benchmark De, D0 is 758 cm-1. Vibrational self-consistent field (VSCF)/...Continue Reading

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Citations

Feb 6, 2018·Annual Review of Physical Chemistry·Chen QuJoel M Bowman
Nov 4, 2017·The Journal of Chemical Physics·Jean-Philip Piquemal, Kenneth D Jordan
Nov 7, 2018·Physical Chemistry Chemical Physics : PCCP·Chen Qu, Joel M Bowman
Aug 24, 2019·Physical Chemistry Chemical Physics : PCCP·Guang-Jie XiaZhi-Feng Liu
Sep 3, 2020·Chemical Science·Pauline J OllitraultIvano Tavernelli
Oct 2, 2020·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Adriana Cabrera-RamírezRita Prosmiti
Aug 5, 2021·The Journal of Physical Chemistry Letters·Joseph P HeindelSotiris S Xantheas
Aug 10, 2021·Journal of Chemical Theory and Computation·Eleftherios LambrosFrancesco Paesani
May 30, 2020·Journal of Chemical Information and Modeling·Raquel Yanes-RodríguezRita Prosmiti
Mar 5, 2020·Journal of Chemical Theory and Computation·Marc RieraFrancesco Paesani

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