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

Salih Akbudak

doi:10.19113/sdufbed.76392

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

Öz

Binding energies of Ar₂and H₂dimers 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 Ar₂and H₂dimers observed to be less than 1kcal/mol.

Anahtar Kelimeler

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

Kaynakça

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Ayrıntılar

Birincil Dil

Türkçe

Konular

-

Bölüm

-

Yazarlar

Salih Akbudak Bu kişi benim

Yayımlanma Tarihi

1 Kasım 2017

Gönderilme Tarihi

6 Haziran 2017

Kabul Tarihi

-

Yayımlandığı Sayı

Yıl 2017 Cilt: 21 Sayı: 3

DOI

https://doi.org/10.19113/sdufbed.76392

IZ

https://izlik.org/JA28ZB77YS

Kaynak Göster

RIS / Bibtex

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. https://doi.org/10.19113/sdufbed.76392

AMA

1.Akbudak S. Selection of an Appropriate Basis Set for Accurate Description of Binding Energy: A First Principles Study. Süleyman Demirel Üniv. Fen Bilim. Enst. Derg. 2017;21(3):847-853. doi:10.19113/sdufbed.76392

Chicago

Akbudak, Salih. 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): 847-53. https://doi.org/10.19113/sdufbed.76392.

EndNote

Akbudak S (01 Aralık 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.

IEEE

[1]S. Akbudak, “Selection of an Appropriate Basis Set for Accurate Description of Binding Energy: A First Principles Study”, Süleyman Demirel Üniv. Fen Bilim. Enst. Derg., c. 21, sy 3, ss. 847–853, Ara. 2017, doi: 10.19113/sdufbed.76392.

ISNAD

Akbudak, Salih. “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 (01 Aralık 2017): 847-853. https://doi.org/10.19113/sdufbed.76392.

JAMA

1.Akbudak S. Selection of an Appropriate Basis Set for Accurate Description of Binding Energy: A First Principles Study. Süleyman Demirel Üniv. Fen Bilim. Enst. Derg. 2017;21:847–853.

MLA

Akbudak, Salih. “Selection of an Appropriate Basis Set for Accurate Description of Binding Energy: A First Principles Study”. Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi, c. 21, sy 3, Aralık 2017, ss. 847-53, doi:10.19113/sdufbed.76392.

Vancouver

1.Salih Akbudak. Selection of an Appropriate Basis Set for Accurate Description of Binding Energy: A First Principles Study. Süleyman Demirel Üniv. Fen Bilim. Enst. Derg. 01 Aralık 2017;21(3):847-53. doi:10.19113/sdufbed.76392