Issue 25, 2019

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

Abstract

Different developments in chemistry and emerging technologies have generated a renewed interest in the properties of molecular excited states. We present herein the partition of black-box, size-consistent equation-of-motion coupled cluster singles and doubles (EOM-CCSD) excitation energies within the framework of the interacting quantum atoms (IQA) formalism. We denote this method as IQA/EOM-CCSD. We illustrate this approach by considering small molecules used often in the study of excited states. This investigation shows how the combination of IQA and EOM-CCSD may provide valuable insights into the molecular changes induced by electron excitation via the real space distribution of the energy of an absorbed photon in a molecular system. Our results reveal (i) the most energetically deformed atomic basins and (ii) the most affected covalent and non-covalent interactions within a molecule due to a given photoexcitation. In other words, this kind of analysis provides insights into the spatial energetic redistribution accompanying an electronic excitation, with interesting foreseeable applications in the rational design of photoexcitations with tailored chemical effects. Altogether, we expect that the IQA/EOM-CCSD excitation energy partition will prove useful in the understanding of systems and processes of interest in photophysics and photochemistry.

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

Supplementary files

Article information

Article type
Paper
Submitted
27 Қаң. 2019
Accepted
22 Нау. 2019
First published
22 Нау. 2019

Phys. Chem. Chem. Phys., 2019,21, 13428-13439

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

A. Fernández-Alarcón, J. L. Casals-Sainz, J. M. Guevara-Vela, A. Costales, E. Francisco, Á. Martín Pendás and T. Rocha-Rinza, Phys. Chem. Chem. Phys., 2019, 21, 13428 DOI: 10.1039/C9CP00530G

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements