Yıl 2017, Cilt 21, Sayı 3, Sayfalar 847 - 853 2017-11-01

Selection of an Appropriate Basis Set for Accurate Description of Binding Energy: A First Principles Study

Salih AKBUDAK [1]

788 176

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.
Binding energy, Correlation-Consistent basis sets; Electronic structure methods; Coupled Cluster Singles and Doubles with Perturbative Triples (CCSD(T))
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Konular
Dergi Bölümü Makaleler
Yazarlar

Yazar: Salih AKBUDAK
E-posta: salihakbudak19@gmail.com

Bibtex @ { sdufenbed382235, journal = {Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi}, issn = {}, address = {Süleyman Demirel Üniversitesi}, year = {2017}, volume = {21}, pages = {847 - 853}, doi = {10.19113/sdufbed.76392}, title = {Selection of an Appropriate Basis Set for Accurate Description of Binding Energy: A First Principles Study}, key = {cite}, author = {AKBUDAK, Salih} }
APA AKBUDAK, S . (2017). Selection of an Appropriate Basis Set for Accurate Description of Binding Energy: A First Principles Study. Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 21 (3), 847-853. Retrieved from http://dergipark.gov.tr/sdufenbed/issue/34610/382235
MLA AKBUDAK, S . "Selection of an Appropriate Basis Set for Accurate Description of Binding Energy: A First Principles Study". Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi 21 (2017): 847-853 <http://dergipark.gov.tr/sdufenbed/issue/34610/382235>
Chicago AKBUDAK, S . "Selection of an Appropriate Basis Set for Accurate Description of Binding Energy: A First Principles Study". Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi 21 (2017): 847-853
RIS TY - JOUR T1 - Selection of an Appropriate Basis Set for Accurate Description of Binding Energy: A First Principles Study AU - Salih AKBUDAK Y1 - 2017 PY - 2017 N1 - DO - T2 - Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi JF - Journal JO - JOR SP - 847 EP - 853 VL - 21 IS - 3 SN - -1308-6529 M3 - UR - Y2 - 2018 ER -
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