### 抄録

Bond energy density analysis, a two-body energy decomposition scheme, was extended by revisiting the constraint conditions and using the informatics technique. The present scheme can evaluate the bond energies (BEs) for all interatomic pairs including both strong chemical bonds and weak through-space/bond interactions, and bond dissociation energies (BDEs) constructed from BEs. The newly derived formula, presented in the form of the system of linear equations, tends to result in the overfitting problem owing to the small components originating from the weak through-space/bond interactions. Hence, we adopt the least absolute shrinkage and selection operator technique. Numerical assessments of the present scheme were performed for C-C and C-H bonds in typical hydrocarbons as well as 44 chemical bonds, i.e., covalent and ionic bonds, in 33 small molecules involving second- and third-row atoms. The statistics for the BDE estimation confirms the accuracy of the present scheme.

元の言語 | English |
---|---|

ページ（範囲） | 7777-7784 |

ページ数 | 8 |

ジャーナル | The journal of physical chemistry. A |

巻 | 123 |

発行部数 | 36 |

DOI | |

出版物ステータス | Published - 2019 9 12 |

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### ASJC Scopus subject areas

- Physical and Theoretical Chemistry

### これを引用

*The journal of physical chemistry. A*,

*123*(36), 7777-7784. https://doi.org/10.1021/acs.jpca.9b04030

**Bond Energy Density Analysis Combined with Informatics Technique.** / Nakai, Hiromi; Seino, Junji; Nakamura, Kairi.

研究成果: Article

*The journal of physical chemistry. A*, 巻. 123, 番号 36, pp. 7777-7784. https://doi.org/10.1021/acs.jpca.9b04030

}

TY - JOUR

T1 - Bond Energy Density Analysis Combined with Informatics Technique

AU - Nakai, Hiromi

AU - Seino, Junji

AU - Nakamura, Kairi

PY - 2019/9/12

Y1 - 2019/9/12

N2 - Bond energy density analysis, a two-body energy decomposition scheme, was extended by revisiting the constraint conditions and using the informatics technique. The present scheme can evaluate the bond energies (BEs) for all interatomic pairs including both strong chemical bonds and weak through-space/bond interactions, and bond dissociation energies (BDEs) constructed from BEs. The newly derived formula, presented in the form of the system of linear equations, tends to result in the overfitting problem owing to the small components originating from the weak through-space/bond interactions. Hence, we adopt the least absolute shrinkage and selection operator technique. Numerical assessments of the present scheme were performed for C-C and C-H bonds in typical hydrocarbons as well as 44 chemical bonds, i.e., covalent and ionic bonds, in 33 small molecules involving second- and third-row atoms. The statistics for the BDE estimation confirms the accuracy of the present scheme.

AB - Bond energy density analysis, a two-body energy decomposition scheme, was extended by revisiting the constraint conditions and using the informatics technique. The present scheme can evaluate the bond energies (BEs) for all interatomic pairs including both strong chemical bonds and weak through-space/bond interactions, and bond dissociation energies (BDEs) constructed from BEs. The newly derived formula, presented in the form of the system of linear equations, tends to result in the overfitting problem owing to the small components originating from the weak through-space/bond interactions. Hence, we adopt the least absolute shrinkage and selection operator technique. Numerical assessments of the present scheme were performed for C-C and C-H bonds in typical hydrocarbons as well as 44 chemical bonds, i.e., covalent and ionic bonds, in 33 small molecules involving second- and third-row atoms. The statistics for the BDE estimation confirms the accuracy of the present scheme.

UR - http://www.scopus.com/inward/record.url?scp=85072133138&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85072133138&partnerID=8YFLogxK

U2 - 10.1021/acs.jpca.9b04030

DO - 10.1021/acs.jpca.9b04030

M3 - Article

C2 - 31424211

AN - SCOPUS:85072133138

VL - 123

SP - 7777

EP - 7784

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 36

ER -