### Abstract

The energies of the S _{0} and S _{1} states of polychlorinated dibenzofurans (PCDFs) were calculated using the Hartree-Fock (HF) and configuration interaction-singles (CIS) methods. We can obtain the (0-0) transition energies of PCDFs with good accuracy if the energies calculated using the HF and CIS methods are adjusted to take the electron correlation energy into account. The correlation energy of the S _{0} state was calculated using the Møller-Plesset correlation correction truncated at the second order (MP2), and that of the S _{1} state was determined using experimental data. The correlation energies for both S _{0} and S _{1} states were expressed as the sum of the contributions arising from dibenzofuran (DF) and substituted chlorine atoms. The energy of the ground state calculated using the additivity approximation was in good agreement with the energy given directly by the MP2 method. The (0-0) S _{1}←S _{0} transition energies corrected for electron correlation energy agreed well with the available experimental data. The approach proposed in this paper may be useful for the estimation of the electronic transition energy for large aromatic molecules.

Original language | English |
---|---|

Pages (from-to) | 19-23 |

Number of pages | 5 |

Journal | Journal of Molecular Structure: THEOCHEM |

Volume | 710 |

Issue number | 1-3 |

DOIs | |

Publication status | Published - Nov 26 2004 |

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### All Science Journal Classification (ASJC) codes

- Biochemistry
- Condensed Matter Physics
- Physical and Theoretical Chemistry

### Cite this

**Additivity of electron correlation energy and the ab initio MO calculation of (0-0) S _{1}←S _{0} transition energies : Polychlorinated dibenzofurans.** / Imasaka, Tomoko; Hirokawa, Shoji.

Research output: Contribution to journal › Article

_{1}←S

_{0}transition energies: Polychlorinated dibenzofurans',

*Journal of Molecular Structure: THEOCHEM*, vol. 710, no. 1-3, pp. 19-23. https://doi.org/10.1016/j.theochem.2004.08.003

}

TY - JOUR

T1 - Additivity of electron correlation energy and the ab initio MO calculation of (0-0) S 1←S 0 transition energies

T2 - Polychlorinated dibenzofurans

AU - Imasaka, Tomoko

AU - Hirokawa, Shoji

PY - 2004/11/26

Y1 - 2004/11/26

N2 - The energies of the S 0 and S 1 states of polychlorinated dibenzofurans (PCDFs) were calculated using the Hartree-Fock (HF) and configuration interaction-singles (CIS) methods. We can obtain the (0-0) transition energies of PCDFs with good accuracy if the energies calculated using the HF and CIS methods are adjusted to take the electron correlation energy into account. The correlation energy of the S 0 state was calculated using the Møller-Plesset correlation correction truncated at the second order (MP2), and that of the S 1 state was determined using experimental data. The correlation energies for both S 0 and S 1 states were expressed as the sum of the contributions arising from dibenzofuran (DF) and substituted chlorine atoms. The energy of the ground state calculated using the additivity approximation was in good agreement with the energy given directly by the MP2 method. The (0-0) S 1←S 0 transition energies corrected for electron correlation energy agreed well with the available experimental data. The approach proposed in this paper may be useful for the estimation of the electronic transition energy for large aromatic molecules.

AB - The energies of the S 0 and S 1 states of polychlorinated dibenzofurans (PCDFs) were calculated using the Hartree-Fock (HF) and configuration interaction-singles (CIS) methods. We can obtain the (0-0) transition energies of PCDFs with good accuracy if the energies calculated using the HF and CIS methods are adjusted to take the electron correlation energy into account. The correlation energy of the S 0 state was calculated using the Møller-Plesset correlation correction truncated at the second order (MP2), and that of the S 1 state was determined using experimental data. The correlation energies for both S 0 and S 1 states were expressed as the sum of the contributions arising from dibenzofuran (DF) and substituted chlorine atoms. The energy of the ground state calculated using the additivity approximation was in good agreement with the energy given directly by the MP2 method. The (0-0) S 1←S 0 transition energies corrected for electron correlation energy agreed well with the available experimental data. The approach proposed in this paper may be useful for the estimation of the electronic transition energy for large aromatic molecules.

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U2 - 10.1016/j.theochem.2004.08.003

DO - 10.1016/j.theochem.2004.08.003

M3 - Article

VL - 710

SP - 19

EP - 23

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

SN - 2210-271X

IS - 1-3

ER -