Neutral atoms and ion energies, accurate ionization potential, and electron affinities by polynomial generator coordinate Hartree–Fock method

Fernando RATUCHNE; Ricardo CELESTE

Makale detayları

Neutral atoms and ion energies, accurate ionization potential, and electron affinities by polynomial generator coordinate Hartree–Fock method

Yazarlar:

Fernando RATUCHNE | Ricardo CELESTE

Yayıncı:

TUBITAK

Ana Başlıklar:

Uygulamalı fizik

Dergi:

Turkish Journal of Chemistry 2018 Vol.42 Issue 6, pp.1678-1686

Belge Tipi:

Makale

Yayın Tarihi:

11/2018

Belge Dili:

İngilizce

Document ID (Org No.):

2000725917

Sıklık:

İki Aylık

eISSN:

1303-6130

pISSN:

1300-0527

Özet:

 

We have developed accurate Gaussian basis functions   obtained with the polynomial generator coordinate Hartree-Fock (p-GCHF)   method for H, Zn, and Ga-Kr atoms. These basis sets have been applied in the   calculation of nonrelativistic energies for neutral atoms, monovalent   cations, monovalent anions, ionization potential (IP), and electron affinity   (EA), with the objective of proving the quality of the basis set generated   by the p-GCHF method. The total energies calculated for neutral atoms and   monovalent cations and respective IP were minimally affected by the addition   of polarization functions and their precision was comparable to the values   reported in the literature. The relative errors were lower than 6.0   \texttimes\ 10−5−5^{-5}% and 7.0 \texttimes\ 10−5−5^{-5}% for neutral atoms   and monovalent cations, respectively. The IP results were strictly equal to   numerical Hartree-Fock (NHF) calculations and comparable to some   experimental values. For monovalent anions, the nonrelativistic total   energies were better than the Slater-type functions results and the relative   errors were lower than 0.05% when compared to NHF. The EA results were   the same as those obtained with NHF calculations reported in the literature   for heavier elements. For IP and EA, our results followed the same periodic   tendency when compared with experimental data.

Makale detayları

Neutral atoms and ion energies, accurate ionization potential, and electron affinities by polynomial generator coordinate Hartree–Fock method

Yazarlar: Fernando RATUCHNE | Ricardo CELESTE

Yayıncı: TUBITAK

Ana Başlıklar: Uygulamalı fizik

Dergi: Turkish Journal of Chemistry 2018 Vol.42 Issue 6, pp.1678-1686

Belge Tipi: Makale

Yayın Tarihi: 11/2018

Belge Dili: İngilizce

Document ID (Org No.): 2000725917

Sıklık: İki Aylık

eISSN: 1303-6130

pISSN: 1300-0527

Sayı

Yazarlar:

Fernando RATUCHNE | Ricardo CELESTE

Yayıncı:

TUBITAK

Ana Başlıklar:

Uygulamalı fizik

Dergi:

Turkish Journal of Chemistry 2018 Vol.42 Issue 6, pp.1678-1686

Belge Tipi:

Makale

Yayın Tarihi:

11/2018

Belge Dili:

İngilizce

Document ID (Org No.):

2000725917

Sıklık:

İki Aylık

eISSN:

1303-6130

pISSN:

1300-0527