Artículos de revistas
G3(mp2)-cep Theory And Applications For Compounds Containing Atoms From Representative First, Second And Third Row Elements Of The Periodic Table
Registro en:
G3(mp2)-cep Theory And Applications For Compounds Containing Atoms From Representative First, Second And Third Row Elements Of The Periodic Table. Springer, v. 21, p. AUG-2015.
1610-2940
WOS:000359539700007
10.1007/s00894-015-2757-3
Autor
Pereira
Douglas Henrique; Romero Rocha
Carlos Murilo; Morgon
Nelson Henrique; Custodio
Rogerio
Institución
Resumen
Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) The compact effective potential (CEP) pseudopotential was adapted to the G3(MP2) theory, herein referred to as G3(MP2)-CEP, and applied to the calculation of enthalpies of formation, ionization energies, atomization energies, and electron and proton affinities for 446 species containing elements of the 1st, 2nd, and 3rd rows of the periodic table. A total mean absolute deviation of 1.67 kcal mol(-1) was achieved with G3(MP2)-CEP, compared with 1.47 kcal mol(-1) for G3(MP2). Electron affinities and enthalpies of formation are the properties exhibiting the lowest deviations with respect to the original G3(MP2) theory. The use of pseudopotentials and composite theories in the framework of the G3 theory is feasible and compatible with the all electron approach. 21 8
Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) FAEPEX-UNICAMP (Fundo de Apoio ao Ensino, a Pesquisa e a Extensao da UNICAMP) Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) FAPESP [2013/08293-7]