Calaminici Patrizia, Janetzko Florian, Köster Andreas M, Mejia-Olvera Roberto, Zuniga-Gutierrez Bernardo
Departamento de Química, CINVESTAV, Avenida Instituto Politécnico Nacional 2508, Apartado postal 14-740, México, Distrito Federal 07000, Mexico.
J Chem Phys. 2007 Jan 28;126(4):044108. doi: 10.1063/1.2431643.
Density functional theory optimized basis sets for gradient corrected functionals for 3d transition metal atoms are presented. Double zeta valence polarization and triple zeta valence polarization basis sets are optimized with the PW86 functional. The performance of the newly optimized basis sets is tested in atomic and molecular calculations. Excitation energies of 3d transition metal atoms, as well as electronic configurations, structural parameters, dissociation energies, and harmonic vibrational frequencies of a large number of molecules containing 3d transition metal elements, are presented. The obtained results are compared with available experimental data as well as with other theoretical data from the literature.
本文提出了用于3d过渡金属原子的梯度校正泛函的密度泛函理论优化基组。采用PW86泛函对双ζ价极化基组和三ζ价极化基组进行了优化。在原子和分子计算中测试了新优化基组的性能。给出了3d过渡金属原子的激发能，以及大量含3d过渡金属元素分子的电子构型、结构参数、离解能和谐波振动频率。将所得结果与现有的实验数据以及文献中的其他理论数据进行了比较。
