Interaction of H2 O with CO: potential energy surface, bound states and scattering calculations

Physical Chemistry Chemical Physics : PCCP
Yulia N KaluginaF Lique

Abstract

Collisions between H2O and CO play a crucial role in the gaseous component of comets and protoplanetary disks. We present here a five-dimensional potential energy surface (PES) for the H2O-CO collisional complex. Ab initio calculations were carried out using the explicitly-correlated closed-shell single- and double-excitation coupled cluster approach with the non-iterative perturbative treatment of triple excitations [CCSD(T)-F12a] method with the augmented correlation-consistent aug-cc-pVTZ basis sets. The most stable configuration of the complex, where the carbon atom of CO is pointing towards the OH bond of water, has a binding energy De = 646.1 cm-1. The end-over-end rotational constant of the H2O-CO complex was extracted from bound state calculations and it was found to be B0 = 0.0916 cm-1, in excellent agreement with experimental measurements. Finally, cross sections for the rotational excitation of CO by H2O are computed for s-wave (J = 0) scattering at the full close-coupling level of theory. These results will serve as a benchmark for future studies.

References

Sep 24, 2005·The Journal of Chemical Physics·Piotr Jankowski, Krzysztof Szalewicz
Jun 16, 2006·The Journal of Chemical Physics·Alexandre FaurePierre Valiron
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Citations

Nov 30, 2019·Physical Chemistry Chemical Physics : PCCP·A J BarclayN Moazzen-Ahmadi
Dec 10, 2020·The Journal of Chemical Physics·Jérôme LoreauFrançois Lique
Apr 23, 2021·Physical Chemistry Chemical Physics : PCCP·Christianna N LiningerAlexis T Bell
Aug 9, 2021·The Journal of Chemical Physics·Yulia N KaluginaAd van der Avoird

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Methods Mentioned

BETA
infrared spectroscopy

Software Mentioned

OpenMP
MOLPRO
Fortran

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