Journal
CHEMICAL PHYSICS LETTERS
Volume 483, Issue 1-3, Pages 138-142Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2009.10.018
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Funding
- Grant-in-Aid for Scientific Research (KAKENHI)
- MEXT, Japan
- Danish Center for Scientific Computing (DCSC)
- Danish National Research Foundation
- Lundbeck Foundation
- Danish Natural Science Research Council [2104-0268]
- EUROHORCs
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A measure of the importance of two- and three-mode couplings in molecular potential energy surfaces is introduced based on perturbation theory arguments. The measure requires a low-order polynomial representation of the potential energy function. The method is appropriate for reducing the computational cost of potential energy surface generation as well as vibrational wave function calculations. Example applications on grid-based potentials for formaldehyde and ethylene oxide are reported. (C) 2009 Elsevier B. V. All rights reserved.
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