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Computing ro‐vibrational spectra of van der Waals molecules
Author(s) -
Carrington Tucker,
Wang XiaoGang
Publication year - 2011
Publication title -
wiley interdisciplinary reviews: computational molecular science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.126
H-Index - 81
eISSN - 1759-0884
pISSN - 1759-0876
DOI - 10.1002/wcms.73
Subject(s) - van der waals force , intramolecular force , van der waals surface , molecule , spectral line , chemistry , kinetic energy , van der waals strain , computational chemistry , basis (linear algebra) , physics , van der waals radius , quantum mechanics , mathematics , geometry
This article reviews methods for computing ro‐vibrational spectra of van der Waals molecules. Due to the presence of large‐amplitude motion, calculations often play an important role in assigning and understanding the spectra of van der Waals molecules. Fortunately, it is possible to make usefully accurate calculations because important parts of the spectrum can be understood by doing calculations that omit the intramolecular coordinates. In this article, we present new ideas for deriving kinetic energy operators and discuss choosing basis functions and doing the matrix–vector products that are required to obtain a spectrum using the Lanczos algorithm. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 952–963 DOI: 10.1002/wcms.73 This article is categorized under: Theoretical and Physical Chemistry > Spectroscopy