Titlebook: Equilibrium Structure of Free Molecules; Theory, Experiment, Natalja Vogt,Jean Demaison Book 2023 The Editor(s) (if applicable) and The Au

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Anupam Ghosh,Helena L. FilipssonThe results of the rovibrational spectroscopy of the diatomic molecule are presented. The determination of the equilibrium structure is discussed as well as the influence of the breakdown of the Born–Oppenheimer approximation and the effect of the size of the nuclei.

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https://doi.org/10.1007/978-3-031-51877-5This chapter is devoted to the determination of the rotational constants of a polyatomic molecule. Different experimental methods are briefly presented.

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Introduction,The goal of the book is explained, and the content of different chapters is briefly described.

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Quantum-Chemical Methods,This chapter describes the different methods used in computational chemistry to determine the equilibrium structure of an isolated molecule. It starts with the presentation of the Hamiltonian. Then, the different methods (ab initio and density functional theory) are reviewed. The approximations and their effect on the accuracy are discussed.