Excitation Number: Characterizing Multiply Excited States.
J Chem Theory Comput
; 14(1): 9-13, 2018 Jan 09.
Article
em En
| MEDLINE
| ID: mdl-29272122
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.
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MEDLINE
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En
Ano de publicação:
2018
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Article