Computational Spectroscopy of Polyatomic Molecules [Paperback]

1. Introduction. 2. Coordinates Choice. 3. KEO: Coordinate Transformation. 4. KEO: Triatomic Molecules. 5. Basis Sets. 6. Symmetry-adapted Basis Sets. 7. Applications. Bibliography. Index.

This book provides a detailed description of the modern variational methods available for solving the nuclear motion Schr?dinger equation to enable accurate theoretical spectroscopy of polyatomic molecules.

Sergey Yurchenko is a Professor of Physics in the Department of Physics and Astronomy at University College London (UCL), UK. He gained his PhD from Tomsk State University, Russia, in 1997 on the subject of molecular spectroscopy. He worked as a research associate with Per Jensen and Phillip Bunker, authors of the leading textbook on molecular symmetries. Prof. Yurchenko is an author of the open-source codes TROVE and Duo, which are among the main tools of todays computational spectroscopy and are used by the ExoMol project for building a database of opacities for molecules important for atmospheres of exoplanets and cool stars. Since 2011 he has been a member of staff of at UCL where he lectures and supervises Master's and PhD students.

This book provides a detailed description of the modern variational methods available for solving the nuclear motion Schr?dinger equation to enable accurate theoretical spectroscopy of polyatomic molecules. These methods are currently used to provide important molecular data for spectroscopic studies of atmospheres of astronomical objects including solar and extrasolar planets as well as cool stars. This book has collected descriptions of quantum mechanical methods into one cohesive text, making the information more accessible to the scientific community, especially for young researchers, who would like to devote their scientific career to the field of computational molecular physics.

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