Computational Spectroscopy of Polyatomic Molecules  book cover
1st Edition

Computational Spectroscopy of Polyatomic Molecules

ISBN 9781498761192
Published February 3, 2021 by CRC Press
208 Pages 47 B/W Illustrations

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Book Description

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. 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.

The book addresses key aspects of the high-accuracy computational spectroscopy of the medium size polyatomic molecules. It aims to describe numerical algorithms for the construction and solution of the nuclear motion Schrödinger equations with the central idea of the modern computational spectroscopy of polyatomic molecules to include the construction of the complex kinetic energy operators (KEO) into the computation process of the numerical pipeline by evaluating the corresponding coefficients of KEO derivatives on-the-fly. The book details key aspects of variational solutions of the nuclear motion Schrödinger equations targeting high accuracy, including construction of rotational and vibrational basis functions, coordinate choice, molecular symmetry as well as of intensity calculations and refinement of potential energy functions. The goal of this book is to show how to build an accurate spectroscopic computational protocol in a pure numerical manner of a general black-box type algorithm.

This book will be a valuable resource for researchers, both experts and not experts, working in the area of the computational and experimental spectroscopy; PhD students and early-career spectroscopists who would like to learn basics of the modern variational methods in the field of computational spectroscopy. It will also appeal to astrophysicists and atmospheric physicists who would like to assess data and perform calculations themselves.

Table of Contents

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.

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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.