TY - JOUR

T1 - Time-dependent density functional theory study of absorption spectra of metallocenes

AU - Li, Yong L.

AU - Han, Lei

AU - Mei, Ye

AU - Zhang, John Z.H.

N1 - Funding Information:
We thank Sunjie Ye who generously helped us to perform the UV–vis spectra measurement. We acknowledge financial support from the National Natural Science Foundation of China (Grants Nos. 20773060 and 10974054 ) and Shanghai PuJiang program ( 09PJ1404000 ).

PY - 2009

Y1 - 2009

N2 - Extensive TDDFT calculations with various combinations of functionals are carried out to compute low-lying excited states of ferrocene. The combined functional and basis set approach TD-PBE0/6-311++G(d,p) is found to be well-behaved in the calculation of excited states. This choice of functional/basis set can give correct ground-state geometries, excitation energies, absorption spectra, and correct symmetry sequence of low level unoccupied molecular orbitals. This method is applied to the calculation of excitation energies of bis(benzene)chromium and four derivatives of ferrocene and the results are accurate within 0.3 eV. The current study implies that the combination TD-PBE0/6-311++G(d,p) can be used to compute excited state properties of other transition metal complexes.

AB - Extensive TDDFT calculations with various combinations of functionals are carried out to compute low-lying excited states of ferrocene. The combined functional and basis set approach TD-PBE0/6-311++G(d,p) is found to be well-behaved in the calculation of excited states. This choice of functional/basis set can give correct ground-state geometries, excitation energies, absorption spectra, and correct symmetry sequence of low level unoccupied molecular orbitals. This method is applied to the calculation of excitation energies of bis(benzene)chromium and four derivatives of ferrocene and the results are accurate within 0.3 eV. The current study implies that the combination TD-PBE0/6-311++G(d,p) can be used to compute excited state properties of other transition metal complexes.

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U2 - 10.1016/j.cplett.2009.10.026

DO - 10.1016/j.cplett.2009.10.026

M3 - Article

AN - SCOPUS:72249091037

VL - 482

SP - 217

EP - 222

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 4-6

ER -