Aiming at an accurate prediction of vibrational and electronic spectra for medium‐to‐large molecules: An overview

2016/07/13 by Julien Bloino, Alberto Baiardi, Malgorzata Biczysko +1 · 209 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Characterization (materials science) #Chemistry #Computational chemistry #Computer science #Interpretation (philosophy) #Materials science #Molecule #Nanotechnology #Organic chemistry #Photochemistry and Electron Transfer Studies #Physics #Quantum mechanics #Range (aeronautics) #Reliability (semiconductor) #Spectroscopy and Quantum Chemical Studies #Statistical physics #Thiophene

paper · pdf · doi:10.1002/qua.25188

published in International Journal of Quantum Chemistry 116(21), 1543-1574 (Wiley)

openalex publication_date 2016/07/13 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

Abstract In this tutorial review, we present some effective methodologies available for the simulation of vibrational and vibrationally resolved electronic spectra of medium‐to‐large molecules. They have been integrated into a unified platform and extended to support a wide range of spectroscopies. The resulting tool is particularly useful in assisting the extensive characterization of molecules, often achieved by combining multiple types of measurements. A correct assessment of the reliability of theoretical calculations is a necessary prelude to the interpretation of their results. For this reason, the key concepts of the underlying theories will be first presented and then illustrated through the study of thiophene and its smallest oligomer, bithiophene. While doing so, a complete computational protocol will be detailed, with emphasis on the strengths and potential shortcomings of the models employed here. Guidelines are also provided for performing similar studies on different molecular systems, with comments on the more common pitfalls and ways to overcome them. Finally, extensions to other cases, like chiral spectroscopies or mixtures, are also discussed.

Citations

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