Designing Gaussian basis sets to the theoretical study of the piezoelectric effect of perovskite (BaTiO3)

2004 ◽  
Vol 671 (1-3) ◽  
pp. 71-75 ◽  
Author(s):  
Oswaldo Treu Filho ◽  
José Cirı́aco Pinheiro ◽  
Rogério Toshiaki Kondo
Keyword(s):  
Theoretical Study ◽  
Piezoelectric Effect ◽  
Basis Sets ◽  
Gaussian Basis Sets

scholarly journals Quantum Mechanical Study of YTiO3 to the Investigation of Piezoelectricity

2011 ◽  
Vol 2011 ◽  
pp. 1-5
Author(s):  
Raimundo Dirceu de Paula Ferreira ◽  
Marcos Antonio Barros dos Santos ◽  
Maycon da Silva Lobato ◽  
Jardel Pinto Barbosa ◽  
Marcio de Souza Farias ◽  
...  
Keyword(s):  
Total Energy ◽  
Piezoelectric Properties ◽  
Piezoelectric Effect ◽  
Basis Set ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Hartree Fock ◽  
Generator Coordinate ◽  
Mechanical Study ◽  
Quantum Mechanical Study

In previous articles we reported through theoretical studies the piezoelectric effect in BaTiO3, SmTiO3, and YFeO3. In this paper, we used the Douglas-Kroll-Hess (DKH) second-order scalar relativistic method to investigate the piezoelectricity in YTiO3. In the calculations we used the [6s4p] and [10s5p4d] Gaussian basis sets for the O (3P) and Ti (5S) atoms, respectively, from the literature in combination with the (30s21p16d)/[15s9p6d] basis set for the Y (3D) atom, obtained by generator coordinate Hartree-Fock (GCHF) method, and they had their quality evaluated using calculations of total energy and orbital energies (HOMO and HOMO-1) of the 2TiO+1 and 1YO+1 fragments. The dipole moment, the total energy, and the total atomic charges in YTiO3 in Cs space group were calculated. When we analyze those properties we verify that it is reasonable to believe that YTiO3 does not present piezoelectric properties.

Theoretical Study on the Proton Affinity of Small Molecules Using Gaussian Basis Sets in the LCAO–MO–SCF Framework

1968 ◽  
Vol 49 (8) ◽  
pp. 3596-3601 ◽  
Author(s):  
A. C. Hopkinson ◽  
N. K. Holbrook ◽  
K. Yates ◽  
I. G. Csizmadia
Keyword(s):  
Small Molecules ◽  
Proton Affinity ◽  
Theoretical Study ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Lcao Mo

Gaussian basis sets to the theoretical study of the electronic structure of perovskite (LaMnO3)

2003 ◽  
Vol 631 (1-3) ◽  
pp. 93-99 ◽  
Author(s):  
O Treu Filho ◽  
J.C Pinheiro ◽  
R.T Kondo ◽  
R.F.C Marques ◽  
C.O Paiva-Santos ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Theoretical Study ◽  
Basis Sets ◽  
Gaussian Basis Sets

Theoretical study with spin-orbit effects and electronic transition moment calculation of the ion NaCs+

2008 ◽  
Vol 86 (8) ◽  
pp. 1015-1022 ◽  
Author(s):  
M Korek ◽  
K Badreddine ◽  
A R Allouche
Keyword(s):  
Internuclear Distance ◽  
Bound States ◽  
Theoretical Study ◽  
Electronic States ◽  
Basis Sets ◽  
Spectroscopic Constants ◽  
Spin Orbit ◽  
Gaussian Basis Sets ◽  
Electronic Transition Moment ◽  
Molecular Ion

A theoretical study was done of the electronic structure of the molecular ion NaCs+. The calculation is based on nonempirical pseudopotentials and parameterized [Formula: see text]-dependent polarization potential. Gaussian basis sets were used for both atoms and spin-orbit effects were taken into account. Potential energy curves were obtained for 56 lowest electronic states for the symmetries 2∑+, 2Π, 2Δ, and Ω of the molecular ion NaCs+. The spectroscopic constants were calculated for 19 electronic states by fitting the calculated energy values to polynomials in terms of the internuclear distance r. Through the canonical functions approach the eigenvalue Ev, the rotational constant Bv and the abscissas of the turning points were calculated up to 52 vibrational levels for 6 bound states. The dipole moment were calculated in the considered range of the internuclear distance r. The comparison of the calculated values to those available in the literature shows a good agreement. PACS Nos.: 31.10.+z, 31.15.Ar, 31.50.Df, 33.15.Mt

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