Bond Energy Density Analysis Combined with Informatics Technique

Hiromi Nakai, Junji Seino, Kairi Nakamura

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish
Pages (from-to)7777-7784
Number of pages8
JournalThe journal of physical chemistry. A
Volume123
Issue number36
DOIs
Publication statusPublished - 2019 Sep 12

Fingerprint

Chemical bonds
flux density
Hydrocarbons
Linear equations
chemical bonds
Statistics
Decomposition
Atoms
Molecules
energy
dissociation
covalent bonds
linear equations
shrinkage
hydrocarbons
statistics
interactions
decomposition
operators
atoms

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

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

In: The journal of physical chemistry. A, Vol. 123, No. 36, 12.09.2019, p. 7777-7784.

Research output: Contribution to journalArticle

@article{98389fe3a2eb434490a4a2b1b72f34f7,
title = "Bond Energy Density Analysis Combined with Informatics Technique",
abstract = "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.",
author = "Hiromi Nakai and Junji Seino and Kairi Nakamura",
year = "2019",
month = "9",
day = "12",
doi = "10.1021/acs.jpca.9b04030",
language = "English",
volume = "123",
pages = "7777--7784",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "36",

}

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 -