Natural reaction orbitals for characterizing electron transfer responsive to nuclear coordinate displacement-Reference-Cited by-同舟云学术

Natural reaction orbitals for characterizing electron transfer responsive to nuclear coordinate displacement

Published:2022 Issue:6 Volume:24 Page:3532-3545
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Ebisawa Shuichi¹,Hasebe Masatoshi¹,Tsutsumi Takuro²,Tsuneda Takao²³^ORCID,Taketsugu Tetsuya²⁴^ORCID

Affiliation:

1. Graduate School of Chemical Sciences and Engineering, Hokkaido University, Sapporo 060-0810, Japan

2. Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo 060-0810, Japan

3. Graduate School of Science Technology and Innovation, Kobe University, Nada-ku, Kobe, Hyogo 657-8501, Japan

4. Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University, Sapporo 001-0021, Japan

Abstract

Natural reaction orbitals, a new molecular orbital analysis method, enable automated extraction of reactive orbitals and analysis of electron transfer.

Funder

Core Research for Evolutional Science and Technology

Ministry of Education, Culture, Sports, Science and Technology

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D1CP04491E

Reference56 articles.

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4. Tomographic imaging of molecular orbitals

5. Orbital tomography: Deconvoluting photoemission spectra of organic molecules

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