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Issue 8, 2018
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Interaction of H2O with CO: potential energy surface, bound states and scattering calculations

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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.

Graphical abstract: Interaction of H2O with CO: potential energy surface, bound states and scattering calculations

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Article information


Submitted
13 Sep 2017
Accepted
18 Oct 2017
First published
18 Oct 2017

Phys. Chem. Chem. Phys., 2018,20, 5469-5477
Article type
Paper

Interaction of H2O with CO: potential energy surface, bound states and scattering calculations

Y. N. Kalugina, A. Faure, A. van der Avoird, K. Walker and F. Lique, Phys. Chem. Chem. Phys., 2018, 20, 5469
DOI: 10.1039/C7CP06275C

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