Data · dataset · 2008
Real wavepacket code for ABC + D → AB + CD reactive scattering
Listed in Teesside University Research Data Repository
Description
Abstract
We discuss a six-dimensional, time-dependent real wavepacket (RWP) code designed to obtain reaction probabilities for ABC(v_I ) + D → AB + CD four-atom reactions, where v_Iis a collective index for the initial quantum state of the triatomic molecule. The code provides exact results for total angular momentum J = 0, and invokes the helicity decoupling (or centrifugal sudden) approximation for J > 0. Our new RWP code has been extensively checked by considering the benchmark H + H_2 O → H_2+...
Read the rest (1 more)
Title of program: ABC + D RWP Code Catalogue Id: AECD_v1_0 Nature of problem Determination of dynamic properties (reaction probabilities and cross sections) for ABC + D → AB + CD four-atom reactions Versions of this program held in the CPC repository in Mendeley Data AECD_v1_0; ABC + D RWP Code; 10.1016/j.cpc.2008.09.005 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/gtt2jrfwhf.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 · Engineering · Humanities · Life Sciences · Physical chemistry · Physics · Social Science
Provenance · 1 source records, 13 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Teesside University Research Data Repository | oai:data.mendeley.com/gtt2jrfwhf.1 | 11 d 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:engineering | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:humanities | 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 | |
| concepts[field].local:field:social-science | 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 |