Lique, F;
Jimenez-Serra, I;
Viti, S;
Marinakis, S;
(2018)
Collisional excitation of interstellar PO(X-2 Pi) by He: new ab initio potential energy surfaces and scattering calculations.
Physical Chemistry Chemical Physics
, 20
(8)
pp. 5407-5414.
10.1039/c7cp05605b.
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Abstract
We present the first ab initio potential energy surfaces (PESs) for the PO(X2Π)–He van der Waals system. The PESs were obtained using the open-shell partially spin-restricted coupled cluster approach with single, double and perturbative triple excitations [UCCSD(T)]. The augmented correlation-consistent polarized valence triple-zeta (aug-cc-pVTZ) basis set was employed supplemented by mid-bond functions. Integral and differential cross sections for the rotational excitation in PO–He collisions were calculated using the new PES and compared with results in similar systems. Finally, our work presents the first hyperfine-resolved cross sections for this system that are needed for accurate modelling in astrophysical environments.
| Type: | Article |
|---|---|
| Title: | Collisional excitation of interstellar PO(X-2 Pi) by He: new ab initio potential energy surfaces and scattering calculations |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1039/c7cp05605b |
| Publisher version: | https://doi.org/10.1039/c7cp05605b |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10062081 |
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