### Abstract

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.

Original language | English (US) |
---|---|

Pages (from-to) | 217-222 |

Number of pages | 6 |

Journal | Chemical Physics Letters |

Volume | 482 |

Issue number | 4-6 |

DOIs | |

State | Published - 2009 |

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### ASJC Scopus subject areas

- Physical and Theoretical Chemistry
- Physics and Astronomy(all)

### Cite this

*Chemical Physics Letters*,

*482*(4-6), 217-222. https://doi.org/10.1016/j.cplett.2009.10.026

**Time-dependent density functional theory study of absorption spectra of metallocenes.** / Li, Yong L.; Han, Lei; Mei, Ye; Zhang, John.

Research output: Contribution to journal › Article

*Chemical Physics Letters*, vol. 482, no. 4-6, pp. 217-222. https://doi.org/10.1016/j.cplett.2009.10.026

}

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

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.

UR - http://www.scopus.com/inward/record.url?scp=72249091037&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=72249091037&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2009.10.026

DO - 10.1016/j.cplett.2009.10.026

M3 - Article

VL - 482

SP - 217

EP - 222

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 4-6

ER -