Variational calculation of the hydrogen molecular ion
| dc.contributor.advisor | Yan, Zong-Chao | |
| dc.contributor.author | Ning, Ye | |
| dc.date.accessioned | 2023-03-01T16:23:24Z | |
| dc.date.available | 2023-03-01T16:23:24Z | |
| dc.date.issued | 2014 | |
| dc.date.updated | 2020-08-25T00:00:00Z | |
| dc.description.abstract | A high-precision study of the hydrogen molecular ion (HMI) H[subscript 2][superscript +] is presented using the variational method in Hylleraas coordinates. Hylleraas coordinates with three non-linear parameters are adopted so that distance scales of the wave function may be described independently for all three radial coordinates r[subscript 1], r[subscript 2] and r[subscript 12]. To achieve high precision, multi-precision arithmetic software QD (quad-double) is included in the code. To obtain high efficiency, the Message-Passing Interface (MPI) is used in computation. The ground state energy eigenvalue is calculated to a precision of 2 parts in 10[superscript 34], which represents a more than 3 orders of magnitude improvement over the best published values. High-precision variational calculations are also carried out for the first excited states of S and P symmetries, with the corresponding achieved precision of about 2 parts in 10[superscript 31] and 3 parts in 10[superscript 29] , respectively. Our results lay a sound foundation for studying high-order relativistic and quantum electrodynamic (QED) effects in this system and set a benchmark for developing other theoretical methods. | |
| dc.description.copyright | © Ye Ning, 2014 | |
| dc.description.note | Scanned from archival print submission. | |
| dc.format | text/xml | |
| dc.format.extent | viii, 75 pages | |
| dc.format.medium | electronic | |
| dc.identifier.other | Thesis 9407 | |
| dc.identifier.uri | https://unbscholar.lib.unb.ca/handle/1882/13716 | |
| dc.language.iso | en_CA | |
| dc.publisher | University of New Brunswick | |
| dc.rights | http://purl.org/coar/access_right/c_abf2 | |
| dc.subject.discipline | Physics | |
| dc.title | Variational calculation of the hydrogen molecular ion | |
| dc.type | doctoral thesis | |
| dc.type | master thesis | |
| thesis.degree.discipline | Physics | |
| thesis.degree.fullname | Doctor of Philosophy | |
| thesis.degree.grantor | University of New Brunswick | |
| thesis.degree.level | doctoral | |
| thesis.degree.level | masters | |
| thesis.degree.name | Ph.D. |
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