| Title: |
A global potential energy surface for H3+ |
| Authors: |
Mizus, II; Polyansky, OL; McKemmish, LK; Tennyson, J; Alijah, A; Zobov, NF |
| Source: |
urn:ISSN:0026-8976 ; urn:ISSN:1362-3028 ; Molecular Physics, 117, 13, 1663-1672 |
| Publisher Information: |
Taylor & Francis |
| Publication Year: |
2019 |
| Collection: |
UNSW Sydney (The University of New South Wales): UNSWorks |
| Subject Terms: |
34 Chemical Sciences; 3406 Physical Chemistry; anzsrc-for: 34 Chemical Sciences; anzsrc-for: 3406 Physical Chemistry; anzsrc-for: 0202 Atomic; Molecular; Nuclear; Particle and Plasma Physics; anzsrc-for: 0306 Physical Chemistry (incl. Structural); anzsrc-for: 0307 Theoretical and Computational Chemistry; anzsrc-for: 3407 Theoretical and computational chemistry |
| Description: |
A globally correct potential energy surface (PES) for the H + 3 molecular ion is presented. The Born-Oppenheimer (BO) ab initio grid points of Pavanello et al. [J. Chem. Phys.136, 184303 (2012)] are refitted as BOPES75K, which reproduces the energies below dissociation with a root mean square deviation of 0.05 cm −1 ; points between dissociation and 75,000 cm −1 are reproduced with the average accuracy of a few wavenumbers. The new PES75K+ potential combines BOPES75K with adiabatic, relativistic and quantum electrodynamics (QED) surfaces to provide the most accurate representation of the H + 3 global potential to date, overcoming the limitations on previous high accuracy H + 3 PESs near and above dissociation. PES75K+ can be used to provide predictions of bound rovibrational energy levels with an accuracy of approaching 0.1 cm −1 . Calculation of rovibrational energy levels within PES75K+ suggests that the non-adiabatic correction remains a limiting factor. The PES is also constructed to give the correct asymptotic limit making it suitable for use in studies of the H + +H 2 prototypical chemical reaction. An improved dissociation energy for H + 3 is derived as D 0 =35,076 ± 2cm −1 . |
| Document Type: |
article in journal/newspaper |
| Language: |
unknown |
| Relation: |
https://hdl.handle.net/1959.4/unsworks_56441; https://doi.org/10.1080/00268976.2018.1554195 |
| DOI: |
10.1080/00268976.2018.1554195 |
| Availability: |
https://hdl.handle.net/1959.4/unsworks_56441; https://doi.org/10.1080/00268976.2018.1554195 |
| Rights: |
metadata only access ; http://purl.org/coar/access_right/c_14cb ; CC-BY-NC-ND ; https://creativecommons.org/licenses/by-nc-nd/4.0/ |
| Accession Number: |
edsbas.3F61E2FE |
| Database: |
BASE |