Partition of electronic excitation energies: the IQA/EOM-CCSD method-Reference-Cited by-同舟云学术

Partition of electronic excitation energies: the IQA/EOM-CCSD method

Published:2019 Issue:25 Volume:21 Page:13428-13439
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Fernández-Alarcón Alberto¹²³⁴⁵,Casals-Sainz José Luis⁶⁷⁸⁹,Guevara-Vela José Manuel⁶⁷⁸⁹^ORCID,Costales Aurora⁶⁷⁸⁹,Francisco Evelio⁶⁷⁸⁹,Martín Pendás Ángel⁶⁷⁸⁹^ORCID,Rocha-Rinza Tomás¹²³⁴⁵^ORCID

Affiliation:

1. Universidad Nacional Autónoma de México

2. Instituto de Química

3. Ciudad Universitaria

4. Ciudad de México

5. Mexico

6. Departament of Analytical and Physical Chemistry

7. University of Oviedo

8. Oviedo

9. Spain

Abstract

We put together equation of motion coupled cluster theory and the interacting quantum atoms electronic energy partition to determine how an absorbed photon changes atomic energies as well as covalent and noncovalent interactions within a molecule or molecular cluster.

Funder

Consejo Superior de Investigaciones Científicas

Dirección General de Asuntos del Personal Académico, Universidad Nacional Autónoma de México

Consejo Nacional de Ciencia y Tecnología

Gobierno del Principado de Asturias

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP00530G

Reference56 articles.