| dc.creator |
AKBUDAK, Salih |
|
| dc.date |
2017-11-01T00:00:00Z |
|
| dc.date.accessioned |
2019-07-09T12:00:21Z |
|
| dc.date.available |
2019-07-09T12:00:21Z |
|
| dc.identifier |
http://dergipark.org.tr/sdufenbed/issue/34610/382235 |
|
| dc.identifier |
10.19113/sdufbed.76392 |
|
| dc.identifier.uri |
http://acikerisim.sdu.edu.tr/xmlui/handle/123456789/46692 |
|
| dc.description |
Binding energies of Ar2 and H2 dimers have been investigated using correlation consistent cc-pVXZ and aug-cc-pVXZ basis sets together with Coupled Cluster with Singles and Doubles with Perturbative Triples (CCSD(T)) method. Two point extrapolations to complete basis set limit has been applied to reduce basis set incompleteness (BSIE) error. Discrepancy of our theoretical binding energy values from current experimental binding energy values in literature both for Ar2 and H2 dimers observed to be less than 1kcal/mol. |
|
| dc.format |
application/pdf |
|
| dc.publisher |
Süleyman Demirel University |
|
| dc.publisher |
Süleyman Demirel Üniversitesi |
|
| dc.relation |
http://dergipark.org.tr/download/article-file/408875 |
|
| dc.source |
Volume: 21, Issue: 3
847-853 |
en-US |
| dc.source |
1308-6529 |
|
| dc.subject |
Binding energy,Correlation-Consistent basis sets; Electronic structure methods; Coupled Cluster Singles and Doubles with Perturbative Triples (CCSD(T)) |
|
| dc.title |
Selection of an Appropriate Basis Set for Accurate Description of Binding Energy: A First Principles Study |
en-US |
| dc.type |
info:eu-repo/semantics/article |
|