Computational Spectroscopy of Polyatomic Molecules

ISBN-13: 9781498761192 / Angielski / Twarda / 2023 / 208 str.

UK) Yurchenko Sergey (University College London

Opis

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

Spis treści

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.

O autorze

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 today’s 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.