期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 105, 期 2, 页码 169-172出版社
SPRINGER
DOI: 10.1007/s002140000202
关键词
time-dependent density functional theory; Perdew-Burke-Erzenrhof model; transition metal hexafluoride complexes
Time-dependent density functional theory (TDDFT) is applied to calculate vertical excitation energies of three representative transition metal complexes. The computational model (PBE0) is obtained by combining the Perdew-Burke-Erzenrhof (PBE) generalized gradient functional with a predetermined amount of exact exchange. Our results show that the TDDFT/ PBE0 model represents a cheap and reliable tool for the computation of optical excitations for transition metal complexes.
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