Quantum Chemical Calculations of Basic Molecules: Alcohols and Carboxylic Acids

Abstract

This second part of the review series on quantum chemical methods in near infrared (NIR) spectroscopy covers the practical aspects involving applications of generalised second-order vibrational perturbation theory (GVPT2). Basic considerations are discussed here, with the aim of introducing experimental spectroscopists to the topic. The specifics of fully anharmonic calculations, the notably increased computational cost (when compared to routine harmonic vibrational calculations), the choice of software suite and hardware considerations, and various other factors with high importance for practical use of discussed theoretical methods are covered. These deliberations are directly compared to recent reports on the applications of anharmonic theoretical studies to the experimental NIR spectra of aliphatic alcohols and carboxylic acids.