All-electron basis sets augmented with diffuse functions for He, Ca, Sr, Ba, and lanthanides: application in calculations of atomic and molecular properties

被引：10

作者：

Ferreira, I. B. ^{[1
]}

Campos, C. T. ^{[1
,2
]}

Jorge, F. E. ^{[1
]}

机构：

[1] Univ Fed Espirito Santo, Dept Fis, BR-29060900 Vitoria, ES, Brazil

[2] Inst Fed Espirito Santo, Campus Aracruz,Ave Moroba 248, BR-29192733 Aracruz, ES, Brazil

来源：

JOURNAL OF MOLECULAR MODELING | 2020年 / 26卷 / 05期

关键词：

Non-relativistic and DKH basis sets; He; Ca; Sr; Ba; and lanthanides; DFT calculations; Atomic and molecular properties; CONSISTENT BASIS-SETS; ZETA VALENCE QUALITY; GAUSSIAN-BASIS SETS; DFT CALCULATIONS; WAVE-FUNCTIONS; DIPOLE-MOMENT; TRIPLE; COMPLEXES; ALKALINE; HYDROGEN;

D O I：

10.1007/s00894-020-04365-w

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Non-relativistic and Douglas-Kroll-Hess (DKH) basis sets augmented with diffuse functions for He, Ca, Sr, Ba, and lanthanides are generated. These sets are appropriated to describe electrons away from the nuclei. Using the DKH augmented sets along with the B3LYP functional, bond lengths, dissociation energies, harmonic vibrational frequencies, adiabatic ionization potentials, adiabatic electron affinities, and dipole moments for CaH, SrH, and BaH are computed. These results agree well with the most recent experimental and benchmark theoretical data published in the literature. The DKH mean dipole polarizabilities reported in this work for some elements are close to the recommended values. Scalar relativistic effects are also estimated.

引用

页数：8

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