### 抄録

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.

元の言語 | 英語 |
---|---|

ページ（範囲） | 19-23 |

ページ数 | 5 |

ジャーナル | Journal of Molecular Structure: THEOCHEM |

巻 | 710 |

発行部数 | 1-3 |

DOI | |

出版物ステータス | 出版済み - 11 26 2004 |

### Fingerprint

### All Science Journal Classification (ASJC) codes

- Biochemistry
- Condensed Matter Physics
- Physical and Theoretical Chemistry

### これを引用

**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.

研究成果: ジャーナルへの寄稿 › 記事

}

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.

UR - http://www.scopus.com/inward/record.url?scp=9644283094&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=9644283094&partnerID=8YFLogxK

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 -