Theoretical High Resolution Spectroscopy For Reactive Molecules In Astrochemistry And Combustion Processes

Download or read book Theoretical High-resolution Spectroscopy for Reactive Molecules in Astrochemistry and Combustion Processes written by Benjamin Schröder and published by . This book was released on 2019 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Rovibrational spectroscopy is a prime tool for the indirect investigation of molecular potential energy surfaces (PES). Naturally, theoretical predictions of molecular spectra have been the focus of numerous works since the early days of quantum chemistry. With the formulation of modern ab initio methods and ever increasing computing power of modern high-performance computing facilities it has become possible to calculate the PES with unprecedented accuracy. On the other hand, such a high-level PES requires also an accurate treatment of the rovibrational problem. For molecules with up to 3 ...