Cubic force constants and equilibrium geometry of methane from Hartree–Fock and correlated wavefunctions. Gas-Phase IR Spectroscopy and Structure of Biological Molecules. Circular Dichroism: Principles and Applications 2nd edn (Wiley-VCH, 2000). Frontiers of Molecular Spectroscopy (Elsevier, 2008).īerova, N., Nakanishi, K. Handbook of High-Resolution Spectroscopy (Wiley, 2011). This book provides a comprehensive description of the underlying theory of the chiroptical spectroscopic methods VCD and ROA, and includes computational and experimental aspects as well as applications. in Vibrational Optical Activity: Principles and Applications (Wiley, 2011). We emphasize the need for estimating error bars and limitations, coupling accuracy with interpretability, touch upon data deposition and reproducibility issues, and discuss the results in terms of widely recognized chemical concepts. We first provide essential information about the characteristics, accuracy and limitations of the available computational approaches, and select examples to illustrate common trends and outcomes of general validity that can be used for modelling spectroscopic phenomena. In this Primer, we focus on the computational characterization of medium-sized molecular systems by means of different spectroscopic techniques.
Computational molecular spectroscopy, born as a branch of quantum chemistry to provide predictions of spectroscopic properties and features, emerged as an independent and highly specialized field but has progressively evolved to become a general tool also employed by experimentally oriented researchers. However, the growing sophistication of these experimental techniques makes it increasingly complex to interpret spectroscopic results without the help of computational chemistry. Different spectroscopic techniques (spanning different ranges of the electromagnetic field) and their combination can lead to a more comprehensive picture of investigated systems. Spectroscopic techniques can probe molecular systems non-invasively and investigate their structure, properties and dynamics in different environments and physico-chemical conditions.
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