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 |
|---|---|
| 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 |
| LEADER | 02704nab a2200397 c 4500 | ||
|---|---|---|---|
| 001 | vtls000787634 | ||
| 003 | RU-ToGU | ||
| 005 | 20230319221403.0 | ||
| 007 | cr | | ||
| 008 | 201105|2018 enk s a eng dd | ||
| 024 | 7 | |a 10.1039/c7cp06275c |2 doi | |
| 035 | |a to000787634 | ||
| 039 | 9 | |a 202011091257 |c 202011051522 |d VLOAD |y 202011051512 |z Александр Эльверович Гилязов | |
| 040 | |a RU-ToGU |b rus |c RU-ToGU | ||
| 245 | 1 | 0 | |a Interaction of H2O with CO: potential energy surface, bound states and scattering calculations |c Y. N. Kalugina, A. Faure, A. van der Avoird [et al.] |
| 336 | |a Текст | ||
| 337 | |a электронный | ||
| 504 | |a Библиогр.: 53 назв. | ||
| 520 | 3 | |a 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 | |
| 653 | |a потенциальная энергетическая поверхность | ||
| 653 | |a связанные состояния | ||
| 653 | |a расчеты рассеяния | ||
| 653 | |a вода | ||
| 653 | |a оксид углерода | ||
| 655 | 4 | |a статьи в журналах |9 879358 | |
| 700 | 1 | |a Faure, A. |9 443841 | |
| 700 | 1 | |a van der Avoird, Ad |9 815795 | |
| 700 | 1 | |a Walker, K. |9 505974 | |
| 700 | 1 | |a Lique, François |9 207666 | |
| 700 | 1 | |a Kalugina, Yulia N. |9 89182 | |
| 773 | 0 | |t Physical chemistry chemical physics |d 2018 |g Vol. 20, № 8. P. 5469-5477 |x 1463-9076 | |
| 852 | 4 | |a RU-ToGU | |
| 856 | 4 | |u http://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000787634 | |
| 856 | |y Перейти в каталог НБ ТГУ |u https://koha.lib.tsu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=472874 | ||
| 908 | |a статья | ||
| 999 | |c 472874 |d 472874 | ||