Excitation Number: Characterizing Multiply Excited States

Date

2017

Authors

Barca, Giuseppe Maria Junior
Gilbert, Andrew
Gill, Peter

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Volume Title

Publisher

American Chemical Society

Abstract

How many electrons are excited in an electronic transition? In this Letter, we introduce the excitation number η to answer this question when the initial and final states are each modeled by a single-determinant wave function. We show that calculated η values lie close to positive integers, leading to unambiguous assignments of the number of excited electrons. This contrasts with previous definitions of excitation quantities which can lead to mis-assignments. We consider several examples where η provides improved excited-state characterizations.

Description

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Citation

Source

Journal of Chemical Theory and Computation (JCTC)

Type

Journal article

Book Title

Entity type

Access Statement

License Rights

DOI

10.1021/acs.jctc.7b00963

Restricted until

2099-12-31