Data · dataset · 1998
ViPA: A computer program for vector projection analysis of normal vibrational modes of molecules
Listed in Teesside University Research Data Repository
Description
Abstract
We describe a program designed to give a quantitative comparison of the normal vibrational modes of similar molecules by using calculated force constant matrices. The program uses the normal modes of one molecule to form a basis set to describe the normal modes of a second, similar molecule. Vibrational projection analysis, a specific application of vector projection analysis, is thus used to determine a percentage similarity by calculating the dot product between each of the 3N normal modes ...
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Title of program: ViPA Catalogue Id: ADID_v1_0 Nature of problem Provide a quantitative comparison of the normal vibrational modes [1] of similar molecules, including molecules related by a perturbation of atomic masses, chemical bonding, electronic states, non-covalent contacts or some other factor. This virtually automates the process of transferring normal mode descriptions from one molecule to another, structurally similar molecule.
Versions of this program held in the CPC repository in Mendeley Data ADID_v1_0; ViPA; 10.1016/S0010-4655(98)00038-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
Links
Where it is published
- DOI doi.org/10.17632/rcdmpvhtb3.1 ↗
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
Provenance · 1 source records, 10 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Teesside University Research Data Repository | oai:data.mendeley.com/rcdmpvhtb3.1 | 15 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 |