INDO Calculations of Small Copper Clusters, and CO Adsorbed on Copper (100) Surfaces
(2000) In Journal of Computational Chemistry 21(14). p.1221-1228- Abstract
- A new parameterization for copper at the INDO/CI level is presented. Results for excitation energies, ionization potentials, and electron detachment energies are presented for selected copper clusters with up to ten atoms. The parameterization gives improved results for calculations of spectroscopic properties for systems with significant copper-copper interactions, such as clusters and model surfaces. Results for the O1s shakeup of CO attached to Cu(100) model surfaces for the new parameters are compared with experiments and with results obtained using the standard parameters.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1457895
- author
- Persson, Petter LU ; Bustad, J. and Zerner, M. C.
- publishing date
- 2000
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Computational Chemistry
- volume
- 21
- issue
- 14
- pages
- 1221 - 1228
- publisher
- John Wiley & Sons Inc.
- external identifiers
-
- scopus:0006677117
- ISSN
- 1096-987X
- DOI
- 10.1002/1096-987X(20001115)21:14<1221::AID-JCC1>3.0.CO;2-#
- language
- English
- LU publication?
- no
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060)
- id
- 8a483e8d-6422-4bcb-9a15-9b2637b7f23d (old id 1457895)
- date added to LUP
- 2016-04-01 15:29:29
- date last changed
- 2022-01-28 05:38:05
@article{8a483e8d-6422-4bcb-9a15-9b2637b7f23d, abstract = {{A new parameterization for copper at the INDO/CI level is presented. Results for excitation energies, ionization potentials, and electron detachment energies are presented for selected copper clusters with up to ten atoms. The parameterization gives improved results for calculations of spectroscopic properties for systems with significant copper-copper interactions, such as clusters and model surfaces. Results for the O1s shakeup of CO attached to Cu(100) model surfaces for the new parameters are compared with experiments and with results obtained using the standard parameters.}}, author = {{Persson, Petter and Bustad, J. and Zerner, M. C.}}, issn = {{1096-987X}}, language = {{eng}}, number = {{14}}, pages = {{1221--1228}}, publisher = {{John Wiley & Sons Inc.}}, series = {{Journal of Computational Chemistry}}, title = {{INDO Calculations of Small Copper Clusters, and CO Adsorbed on Copper (100) Surfaces}}, url = {{http://dx.doi.org/10.1002/1096-987X(20001115)21:14<1221::AID-JCC1>3.0.CO;2-#}}, doi = {{10.1002/1096-987X(20001115)21:14<1221::AID-JCC1>3.0.CO;2-#}}, volume = {{21}}, year = {{2000}}, }