Data · dataset · 2004
DVR3D: a program suite for the calculation of rotation–vibration spectra of triatomic molecules
Listed in Teesside University Research Data Repository
Description
Abstract
The DVR3D program suite calculates energy levels, wavefunctions, and where appropriate dipole transition moments, for rotating and vibrating triatomic molecules. Potential energy and, where necessary, dipole surfaces must be provided. Expectation values of geometrically defined functions can be calculated, a feature which is particularly useful for fitting potential energy surfaces.
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The programs use an exact (within the Born–Oppenheimer approximation) Hamiltonian and offer a choice of Jacobi ... Title of program: SPECTRA Catalogue Id: ABLA_v3_0 [ADTG] Nature of problem SPECTRA generates synthetic, frequency ordered spectra as a function of temperature. Absolute intensities can be calculated if the necessary data to calculate the partition function is supplied.
Versions of this program held in the CPC repository in Mendeley Data abla_v1_0; SPECTRA; 10.1016/0010-4655(89)90074-X abla_v2_0; SPECTRA; 10.1016/0010-4655(93)90048-H abla_v3_0; SPECTRA; 10.1016/j.cpc.2003.10.003 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
Links
Where it is published
- DOI doi.org/10.17632/fwzksf5gb3.1 ↗
DOI / persistent id · from researchdata tees ac uk
Catalogue records · 1
- OAI-PMH record data.mendeley.com/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Adata… ↗
metadata API · from researchdata tees ac uk
Topics
- From keywords
- Chemistry · Earth & Environmental Science · Life Sciences · Physical chemistry · Physics
Related
- Possibly the same asDVR3D: a program suite for the calculation of rotation–vibration spectra of triatomic molecules
- Possibly the same asDVR3D: a program suite for the calculation of rotation–vibration spectra of triatomic molecules
- Possibly the same asDVR3D: a program suite for the calculation of rotation–vibration spectra of triatomic molecules
- Possibly the same asDVR3D: a program suite for the calculation of rotation–vibration spectra of triatomic molecules
- Possibly the same asDVR3D: a program suite for the calculation of rotation–vibration spectra of triatomic molecules
- Possibly the same asDVR3D: a program suite for the calculation of rotation–vibration spectra of triatomic molecules
Provenance · 1 source records, 10 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Teesside University Research Data Repository | oai:data.mendeley.com/fwzksf5gb3.1 | 17 h ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].anzsrc:group:3406 | mapping · researchdata tees ac uk | vocabulary-mapper@1.0.0 | keywords['Physical Chemistry'] |
| concepts[field].local:field:chemistry | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:physics | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| description | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/description |
| license_text | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| publication_date | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| title | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/title |