Abstract
A segmented basis set of quadruple zeta valence quality plus polarization functions(QZP)for H through Xe was de-veloped to be used in conjunction with the ZORA Hamiltonian.This set was augmented with diffuse functions to describe electrons farther away from the nuclei adequately.Using the ZORA-CCSD(T)/QZP-ZORA theoretical model,atomic ion-ization energies and bond lengths,harmonic vibrational frequencies,and atomization energies of some molecules were calculated.The addition of core-valence corrections has been shown to improve the agreement between theoretical and experimental results for molecular properties.For atomization energies,a similar observation emerges when considering spin-orbit couplings.With the augmented QZP-ZORA set,static mean dipole polarizabilities of a set of atoms were cal-culated and compared with previously published recommended and experimental values.Performance evaluations of the ZORA and Douglas-Kroll-Hess Hamiltonians were made for each property studied.
基金项目
Conselho Nacional de Desenvolvimento Científico e Tecnológico and Coordena??o de Aperfei?oamento de Pessoal de Nível Superior(Br()
NETL
NSTL
万方数据