Buscar
Mostrando ítems 1-10 de 207
Contracted GTF basis sets applied to the theoretical interpretation of the Raman spectrum of hexaaquachromium(III) ion
(2003-04-25)
Contracted GTF basis sets designed with aid of the Generator Coordinate Hartree-Fock (GCHF) method for H(2S), O2-(1S), and Cr3+(4F) atomic species are applied to perform theoretical interpretation of the Raman spectrum of ...
Contracted GTF basis sets applied to the theoretical interpretation of the Raman spectrum of hexaaquachromium(III) ion
(2003-04-25)
Contracted GTF basis sets designed with aid of the Generator Coordinate Hartree-Fock (GCHF) method for H(2S), O2-(1S), and Cr3+(4F) atomic species are applied to perform theoretical interpretation of the Raman spectrum of ...
Design of Gaussian basis sets to the theoretical interpretation of IR-spectrum of hexaaquachromium (III) ion, tetraoxochromium (IV) ion, and tetraoxochromium (VI) ion
(Elsevier B.V., 2003-08-22)
The Generator Coordinate Hartree-Fock (GCHF) method is employed to design 16s, 16s10p, 24s17p13d, 25s17p13d, and 26s17p Gaussian basis sets for the H ((2)S), O ((3)P), O(2-) ((1)S), Cr(3+) ((4)F), Cr(4+) ((3)F), and Cr(6+) ...
Design of Gaussian basis sets to the theoretical interpretation of IR-spectrum of hexaaquachromium (III) ion, tetraoxochromium (IV) ion, and tetraoxochromium (VI) ion
(Elsevier B.V., 2003-08-22)
The Generator Coordinate Hartree-Fock (GCHF) method is employed to design 16s, 16s10p, 24s17p13d, 25s17p13d, and 26s17p Gaussian basis sets for the H ((2)S), O ((3)P), O(2-) ((1)S), Cr(3+) ((4)F), Cr(4+) ((3)F), and Cr(6+) ...
GCHF basis sets and their application in the electronic structure study of PrMnO3
(Elsevier B.V., 2004-01-23)
The approach called generator coordinate Hartree-Fock (GCHF) method is used in the selection of Gaussian basis set [25s18p for O ((3)p), 31s21p14d for Mn (S-6), and 33s22p16d9f for Pr ((4)J)] for atoms. The role of the ...
GCHF basis sets and their application in the electronic structure study of PrMnO3
(Elsevier B.V., 2004-01-23)
The approach called generator coordinate Hartree-Fock (GCHF) method is used in the selection of Gaussian basis set [25s18p for O ((3)p), 31s21p14d for Mn (S-6), and 33s22p16d9f for Pr ((4)J)] for atoms. The role of the ...
Development of basis sets to calculations of the electronic structure of YMnO3
(Elsevier B.V., 2003-07-04)
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 ...
Development of basis sets to calculations of the electronic structure of YMnO3
(Elsevier B.V., 2003-07-04)
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 ...