Full text
Preview |
PDF
- Requires a PDF viewer, such as GSview, Xpdf or Adobe Acrobat Reader
Download (255kB) | Preview |
A calculated (KrO2)+ ground-state potential energy surface
Citation
Ramiro Díaz, B., Wahnón Benarroch, Perla 
ORCID: https://orcid.org/0000-0002-5420-2906 and Sidis, V.
(1993).
A calculated (KrO2)+ ground-state potential energy surface.
"Chemical Physics Letters", v. 212
(n. 3-4);
pp. 218-222.
ISSN 0009-2614.
https://doi.org/10.1016/0009-2614(93)89317-B.
Description
| Title: | A calculated (KrO2)+ ground-state potential energy surface |
|---|---|
| Author/s: |
|
| Item Type: | Article |
| Título de Revista/Publicación: | Chemical Physics Letters |
| Date: | 1993 |
| ISSN: | 0009-2614 |
| Volume: | 212 |
| Subjects: | |
| Freetext Keywords: | Calculations; potential energy surface |
| Faculty: | E.T.S.I. Telecomunicación (UPM) |
| Department: | Tecnologías Especiales Aplicadas a la Telecomunicación [hasta 2014] |
| Creative Commons Licenses: | Recognition - No derivative works - Non commercial |
Abstract
Configuration interaction calculations have been undertaken in a basis of a thousand projected-valence-bond state functions for 1400 points of the (KrO2)+ ground-state potential energy surface. The calculations involve an l-dependent pseudo-potential for Kr and resort to diagonal corrections of the Hamiltonian matrix prior to CI. The computed dissociation energy (0.13 eV) is smaller than the inferred from photodissociation data (0.33 eV) and the potential surface differs in many respects from the previous empirical ones
Funding Projects
Type
Code
Acronym
Leader
Title
Government of Spain
PS90-009
Unspecified
Unspecified
Unspecified
More information
| Item ID: | 62642 |
|---|---|
| DC Identifier: | https://oa.upm.es/62642/ |
| OAI Identifier: | oai:oa.upm.es:62642 |
| DOI: | 10.1016/0009-2614(93)89317-B |
| Deposited by: | Biblioteca ETSI Telecomunicación |
| Deposited on: | 29 May 2020 11:29 |
| Last Modified: | 29 May 2020 11:29 |
