NDLI: A flexible method for calculating vibrational spectra of clusters applied to methanol

Content Provider	Springer Nature Link
Author	Buck, U. Siebers, J.G.
Copyright Year	1998
Abstract	A method is presented for calculating vibrational spectra of clusters using intra- and intermolecular potential models of different origin. The two types of potentials are tuned and coupled to construct a total cluster potential. The determination of minima on this cluster potential energy surface, and the expansion of the potential about the minimum configurations makes it possible to apply standard spectroscopic methods. Starting from a normal mode analysis, harmonic and anharmonic frequency shifts are calculated using perturbational and variational methods for methanol clusters from the dimer to the hexamer. The results using the empirical OPLS potential model are compared with each other, with the harmonic line shift calculations for a calculated potential in the SCF approximation, and with the experimental data. There is an improvement with respect to the results obtained so far, however, the need for a better description of the intermolecular potential is pointed out.
Starting Page	207
Ending Page	216
Page Count	10
File Format	PDF
ISSN	14346060
Journal	The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics
Volume Number	1
Issue Number	2
e-ISSN	14346079
Language	English
Publisher	EDP Sciences, Springer-Verlag
Publisher Date	1998-02-01
Publisher Place	Les Ulis
Access Restriction	One Nation One Subscription (ONOS)
Content Type	Text
Resource Type	Article
Subject	Atomic and Molecular Physics, and Optics

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