Time-resolved Raman spectroscopy has proven useful for studying the formation of polarons in conjugated polymers, verifying the presence of reactive intermediates in photochemical reactions, investigating nonradiative transitions in the short lifetime of the photoexcited species, and resolving electron–phonon coupling strengths and exciton dissociation in crystalline materials. In this paper, we present an excited state transient Raman analysis protocol combining ab initio direct molecular dynamics, transient excited state Hessian, and excited state nonresonant Raman activities evaluations. Prototypical molecules are used as test cases, showing the evolution of the transient Raman signatures that follow electronic excitation. This protocol provides a direct route to assigning the vibrations implicated in the (photo)dynamics of several (photoactive) systems, complementary to the transient infrared analysis.

Ab Initio Excited-State Transient Raman Analysis / Petrone, A.; Williams-Young, D. B.; Lingerfelt, D. B.; Li, X.. - In: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY. - ISSN 1089-5639. - 121:20(2017), pp. 3958-3965. [10.1021/acs.jpca.7b02905]

Ab Initio Excited-State Transient Raman Analysis

Petrone A.;
2017

Abstract

Time-resolved Raman spectroscopy has proven useful for studying the formation of polarons in conjugated polymers, verifying the presence of reactive intermediates in photochemical reactions, investigating nonradiative transitions in the short lifetime of the photoexcited species, and resolving electron–phonon coupling strengths and exciton dissociation in crystalline materials. In this paper, we present an excited state transient Raman analysis protocol combining ab initio direct molecular dynamics, transient excited state Hessian, and excited state nonresonant Raman activities evaluations. Prototypical molecules are used as test cases, showing the evolution of the transient Raman signatures that follow electronic excitation. This protocol provides a direct route to assigning the vibrations implicated in the (photo)dynamics of several (photoactive) systems, complementary to the transient infrared analysis.
2017
Ab Initio Excited-State Transient Raman Analysis / Petrone, A.; Williams-Young, D. B.; Lingerfelt, D. B.; Li, X.. - In: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY. - ISSN 1089-5639. - 121:20(2017), pp. 3958-3965. [10.1021/acs.jpca.7b02905]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11588/762384
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