Interaction of H2O with CO: potential energy surface, bound states and scattering calculations
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 si...
| Published in: | Physical chemistry chemical physics Vol. 20, № 8. P. 5469-5477 |
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| Other Authors: | , , , , |
| Format: | Article |
| Language: | English |
| Subjects: | |
| Online Access: | http://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000787634 Перейти в каталог НБ ТГУ |
| Summary: | 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. LESS |
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| Bibliography: | Библиогр.: 53 назв. |
| ISSN: | 1463-9076 |