机读格式显示(MARC)
- 000 03240cam a2200337 i 4500
- 008 221201s2023 flua b 001 0 eng
- 020 __ |a 9781498761192 |q (hardback)
- 020 __ |a 9781032433721 |q (paperback)
- 020 __ |z 9780429154348 |q (ebook)
- 040 __ |a DLC |b eng |e rda |c DLC |d STC
- 050 00 |a QC452 |b .Y87 2023
- 082 00 |a 535.8/4 |2 23/eng20230110
- 100 1_ |a Yurchenko, Sergey, |e author.
- 245 10 |a Computational spectroscopy of polyatomic molecules / |c Sergey Yurchenko.
- 260 __ |a Boca Raton : |b CRC Press, |c 2023.
- 300 __ |a xii, 193 pages : |b illustrations ; |c 26 cm
- 336 __ |a text |b txt |2 rdacontent
- 337 __ |a unmediated |b n |2 rdamedia
- 338 __ |a volume |b nc |2 rdacarrier
- 504 __ |a Includes bibliographical references and index.
- 520 __ |a "This book provides a detailed description of the modern variational methods available for solving the nuclear motion Schro铏塪inger 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 Schro铏塪inger 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 Schro铏塪inger 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"-- |c Provided by publisher.
- 650 _0 |a Spectrum analysis |x Computer programs.
- 650 _0 |a Polyatomic molecules.
- 650 _0 |a Schrodinger equation.