Nonlinear Molecular Electronic Spectroscopy via MCTDH Quantum Dynamics: From Exact to Approximate Expressions

Segatta, Francesco; Ruiz, Daniel Aranda; Aleotti, Flavia; Yaghoubi, Martha; Mukamel, Shaul; Garavelli, Marco; Santoro, Fabrizio; Nenov, Artur

doi:10.1021/acs.jctc.2c01059

Title: Nonlinear Molecular Electronic Spectroscopy via MCTDH Quantum Dynamics: From Exact to Approximate Expressions

Journal Article · Fri Mar 24 00:00:00 EDT 2023 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.2c01059· OSTI ID:1963355

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Dipartimento di Chimica Industriale “Toso Montanari”, University of Bologna, Viale del Risorgimento, 4, 40136 Bologna, Italy
ICMol, Universidad de Valencia, Catedrático José Beltrán Martínez, 2, 46980 Paterna, Spain, Istituto di Chimica dei Composti Organometallici (ICCOM-CNR), Area della Ricerca del CNR, Via Moruzzi 1, I-56124 Pisa, Italy
Istituto di Chimica dei Composti Organometallici (ICCOM-CNR), Area della Ricerca del CNR, Via Moruzzi 1, I-56124 Pisa, Italy
Department of Chemistry and Department of Physics and Astronomy, University of California, Irvine, California 92697, United States

We present an accurate and efficient approach to computing the linear and nonlinear optical spectroscopy of a closed quantum system subject to impulsive interactions with an incident electromagnetic field. It incorporates the effect of ultrafast nonadiabatic dynamics by means of explicit numerical propagation of the nuclear wave packet. The fundamental expressions for the evaluation of first- and higher-order response functions are recast in a general form that can be used with any quantum dynamics code capable of computing the overlap of nuclear wave packets evolving in different states. Here we present the evaluation of these expressions with the multiconfiguration time-dependent Hartree (MCTDH) method. Application is made to pyrene, excited to its lowest bright excited state S₂ which exhibits a sub-100-fs nonadiabatic decay to a dark state S₁. The system is described by a linear vibronic coupling Hamiltonian, parametrized with multiconfiguration electronic structure methods. We show that the ultrafast nonadiabatic dynamics can have a remarkable effect on the spectral line shapes that goes beyond simple lifetime broadening. Furthermore, a widely employed approximate expression based on the time scale separation of dephasing and population relaxation is recast in the same theoretical framework. Application to pyrene shows the range of validity of such approximations.

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Research Organization:: Univ. of Bologna (Italy)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: SC0022225

OSTI ID:: 1963355

Alternate ID(s):: OSTI ID: 1969196

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Vol. 19 Journal Issue: 7; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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