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Implementation of pseudopotential in the G3 theory for molecules containing first-, second-, and non-transition third-row atoms.

Research paper by Douglas Henrique DH Pereira, Alex Freitas AF Ramos, Nelson Henrique NH Morgon, Rogério R Custodio

Indexed on: 27 Jul '11Published on: 27 Jul '11Published in: The Journal of chemical physics



Abstract

Compact effective pseudopotential (CEP) is adapted in the G3 theory providing a theoretical alternative referred to as G3CEP for calculations involving the first-, second-, and non-transition third-row elements. These modifications tried to preserve as much as possible the original characteristics of G3. G3CEP was used in the study of 247 enthalpies of formation, 22 atomization energies, 104 ionization potentials, 63 electron affinities, and 10 proton affinities, resulting in the calculation of 446 species for the first-, second-, and third-row atoms. The final average total absolute deviation was of 1.29 kcal mol(-1) against 1.16 kcal mol(-1) from all-electron G3 for the same calculations. The CPU time has been reduced by 7% to 56%, depending on the size of the molecules and the type of atoms considered.