dc.contributor | Fed Univ Para | |
dc.contributor | Universidade Estadual Paulista (Unesp) | |
dc.contributor | Cooperat Ctr Educ Cient & Empreendedora Amazonia | |
dc.contributor | Universidade de São Paulo (USP) | |
dc.date.accessioned | 2014-05-20T15:29:42Z | |
dc.date.available | 2014-05-20T15:29:42Z | |
dc.date.created | 2014-05-20T15:29:42Z | |
dc.date.issued | 2003-07-04 | |
dc.identifier | Journal of Molecular Structure-theochem. Amsterdam: Elsevier B.V., v. 629, p. 21-26, 2003. | |
dc.identifier | 0166-1280 | |
dc.identifier | http://hdl.handle.net/11449/39221 | |
dc.identifier | 10.1016/S0166-1280(03)00004-6 | |
dc.identifier | WOS:000184895300004 | |
dc.identifier | 2115942621694174 | |
dc.identifier | 4284809342546287 | |
dc.description.abstract | The generator coordinate Hartree-Fock method was used to develop 20s17p, 30s20p14d, and 30s21p16d Gaussian basis sets for the O ((3)p), Mn (S-6), and Y (D-2) atoms, respectively. The Gaussian basis sets were contracted to 20s17p/9s7p, 30s20p14d/11s7p7d, and 30s21p16d/14s7p7d and utilized in calculations of total energy and orbital energies of the (MnO1+)-Mn-5 and (YO1+)-Y-3 fragments to evaluate its quality in molecular studies. Finally, the contracted basis set for O atom was supplemented with one polarization function of d symmetry and used along with the other contracted basis sets (for Mn and Y) to calculate dipole moments, total energy, and total atomic charges in YMnO3 in space group D-6h. The analysis of those properties showed that is reasonable to believe that YMnO3 present behavior of piezoelectric material. (C) 2003 Elsevier B.V. All rights reserved. | |
dc.language | eng | |
dc.publisher | Elsevier B.V. | |
dc.relation | Journal of Molecular Structure: THEOCHEM | |
dc.rights | Acesso restrito | |
dc.source | Web of Science | |
dc.subject | Gaussian basis sets | |
dc.subject | contracted basis sets | |
dc.subject | dipole moments | |
dc.subject | total energy | |
dc.subject | total atomic charges | |
dc.subject | YMnO3 | |
dc.title | Development of basis sets to calculations of the electronic structure of YMnO3 | |
dc.type | Artículos de revistas | |