BROWSE

Related Scientist

cchf's photo.

cchf
분자활성촉매반응연구단
more info

ITEM VIEW & DOWNLOAD

Fractional Charge Density Functional Theory and Its Application to the Electro-inductive Effect

Cited 0 time in webofscience Cited 0 time in scopus
195 Viewed 0 Downloaded
Title
Fractional Charge Density Functional Theory and Its Application to the Electro-inductive Effect
Author(s)
Jun-Hyeong Kim; Dongju Kim; Yang, Weitao; Mu-Hyun Baik
Publication Date
2023-04
Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.14, no.13, pp.3329 - 3334
Publisher
AMER CHEMICAL SOC
Abstract
We employed the chemical potential equalization principle to demonstrate that fractional electrons are involved in the electro-inductive effect as well as the vibrational Stark effect. By the chemical potential model, we were able to deduce that the frontier molecular orbitals of immobilized molecules can provide valuable insight into these effects. To further understand and quantify these findings, we introduced fractional charge density functional theory (FC-DFT), a canonical ensemble approach for open systems. This method allows for the calculation of electronic energies, nuclear gradients, and the Hessian matrix of fractional electronic systems. To correct the spurious delocalization error commonly found in approximate density functionals for small systems, we imposed the Perdew-Parr-Levy-Balduz (PPLB) condition through linear interpolation of two adjacent integer points (LI-FC-DFT). Although this approach is relatively simple in terms of molecular modeling, the results obtained through LI-FC-DFT calculations predict the same trend seen in experimental reactivity and the frequency change of immobilized molecules. ©2023AmericanChemicalSociety
URI
https://pr.ibs.re.kr/handle/8788114/13385
DOI
10.1021/acs.jpclett.3c00323
ISSN
1948-7185
Appears in Collections:
Center for Catalytic Hydrocarbon Functionalizations(분자활성 촉매반응 연구단) > 1. Journal Papers (저널논문)
Files in This Item:
There are no files associated with this item.

qrcode

  • facebook

    twitter

  • Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.
해당 아이템을 이메일로 공유하기 원하시면 인증을 거치시기 바랍니다.

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

Browse