Hadjipittas, A;
Emmanouilidou, A;
(2023)
Potential energy curves of molecular nitrogen up to
N4+
2.
Journal of Physics B: Atomic, Molecular and Optical Physics
, 56
(20)
, Article 205102. 10.1088/1361-6455/acf5b7.
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Abstract
The potential energy curves for molecular ions up to N4+ 2 are calculated in an ab initio manner using the multi configurational self-consistent field method. Specifically, we implement in an automatic way a previously used double loop optimisation scheme within the multi configurational self-consisted field method. We obtain the potential energy curves up to N4+ 2 ions with any combination of core, inner valence, and outer valence holes. Finally, we provide the code used to generate these potential energy curves.
| Type: | Article |
|---|---|
| Title: | Potential energy curves of molecular nitrogen up to N4+ 2 |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1088/1361-6455/acf5b7 |
| Publisher version: | http://dx.doi.org/10.1088/1361-6455/acf5b7 |
| Language: | English |
| Additional information: | Original content from this work may be used under the terms of the Creative Commons Attribution 4.0 licence, https://creativecommons.org/licenses/by/4.0/. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI. |
| Keywords: | Nitrogen molecule, PEC, N2, python, MCSCF, CASSCF, potential energy curve |
| 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-pp.ucl.ac.uk/id/eprint/10187931 |
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