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：9

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

共 62 条

[21]

Frisch M. J., 2009, GAUSSIAN 09

[22] GROUND-STATE PROPERTIES OF ALKALI AND ALKALINE-EARTH HYDRIDES [J].

FUENTEALBA, P ;

REYES, O ;

STOLL, H ;

PREUSS, H .

JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (09) :5338-5345

[23] Halobismuthates with 3-iodopyridinium cations: Halogen bonding-assisted crystal packing [J].

Gorokh, Igor D. ;

Adonin, Sergey A. ;

Novikov, Alexander S. ;

Usoltsev, Andrey N. ;

Plyusnin, Pavel E. ;

Korolkov, Ilya, V ;

Sokolov, Maxim N. ;

Fedin, Vladimir P. .

POLYHEDRON, 2019, 166 :137-140

[24] Importance of the basis set for the spin-state energetics of iron complexes [J].

Gueell, Mireia ;

Luis, Josep M. ;

Sola, Miquel ;

Swart, Marcel .

JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (28) :6384-6391

[25] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .12. FURTHER EXTENSIONS OF GAUSSIAN-TYPE BASIS SETS FOR USE IN MOLECULAR-ORBITAL STUDIES OF ORGANIC-MOLECULES [J].

HEHRE, WJ ;

DITCHFIELD, R ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (05) :2257-+

[26] RELATIVISTIC ELECTRONIC-STRUCTURE CALCULATIONS EMPLOYING A 2-COMPONENT NO-PAIR FORMALISM WITH EXTERNAL-FIELD PROJECTION OPERATORS [J].

HESS, BA .

PHYSICAL REVIEW A, 1986, 33 (06) :3742-3748

[27] Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K-Fr) and alkaline earth (Ca-Ra) elements [J].

Hill, J. Grant ;

Peterson, Kirk A. .

JOURNAL OF CHEMICAL PHYSICS, 2017, 147 (24)

[28] The dipole moment and molecular properties of CaH: A theoretical study [J].

Holka, Filip ;

Urban, Miroslav .

CHEMICAL PHYSICS LETTERS, 2006, 426 (4-6) :252-256

[29]

Huber K. P., 1979, MOL SPECTRA MOL STRU, DOI DOI 10.1007/978-1-4757-0961-2

[30] Polarization consistent basis sets. V. The elements Si-Cl [J].

Jensen, F ;

Helgaker, T .

JOURNAL OF CHEMICAL PHYSICS, 2004, 121 (08) :3463-3470

← 1 2 3 4 5 6 7 →