Molecular spectroscopy from first principles

Yurchenko, Sergei N.

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https://hdl.handle.net/2142/100669 Copy

Description

Title

Molecular spectroscopy from first principles

Author(s)

Yurchenko, Sergei N.

Issue Date

2018-06-20

Keyword(s)

Mini-symposium: New Ways of Understanding Molecular Spectra

Abstract

Over the past years there have been a rapid improvement in nuclear motion approaches to solving spectroscopic problems, which has been described as the fourth age of quantum chemistry.a The methodology which is commonly attributed to the spectroscopy from first principles is in fact a combination of high level ab initio (electronic structure) calculations, high level nuclear motion (variational) calculations and empirical refinement to the highly accurate experimental data (e.g. line positions).b In this talk, I will discuss the current state-of-the-art of the theoretical molecular spectroscopy, which shows that this methodology is increasingly competitive with experiment and allows in many cases a more reliable determination of various molecular data.c Our variational program TROVEd is one of the modern computational tools successfully used to generate huge lists of transitions which provide the input for models of atmospheric absorption. I will review the methodology used by TROVE and other variational programs for accurate solution of the nuclear motion Schrodinger equation for general medium size polyatomic molecules, show examples of successful applications and ¨ discuss cases, which are still challenging for the modern ab initio methods.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Permalink

http://hdl.handle.net/2142/100669

DOI

10.15278/isms.2018.WB01

Copyright and License Information

Copyright 2018 Sergei N. Yurchenko

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