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WIREs Comput Mol Sci
Impact Factor: 8.127

Computing ro‐vibrational spectra of van der Waals molecules

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Abstract 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

Coordinates for H2O–H2O. The BF frame, marked in red, is attached to the vector r0.

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Coordinates for CO–He3. The BF frame, marked in red, is attached to r0 and r1. B is the canonical point of 3 + 1 Radau vectors.86

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Coordinates for H2O–H2O. The BF frame, marked in red, is attached to the monomer A. These coordinates are more appropriate if monomer A is a heavy molecule such as uracil or SO2. Note that the meaning of (αB, βB, γB) here and in Figure 1 is different.

[ Normal View | Magnified View ]

Coordinates for H2O–He3. The BF frame, marked in red, is attached to the monomer A (H2O). B is the canonical point of 1+3 Radau vectors.86

[ Normal View | Magnified View ]

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