NDLI: Theoretical interpretation of the vibrational spectrum of bicyclo[1.1.0]butane in terms of an ab initio anharmonic model

Content Provider	Springer Nature Link
Author	Berezin, K. V. Nechaev, V. V. Berezin, M. K. Stepav, N. F. Krasshchekov, S. V.
Copyright Year	2014
Abstract	The anharmonic vibrational IR and Raman spectra of the bicyclo[1.1.0]butane molecule have been calculated in the range of up to 4000 cm$^{−1}$ using a numerical and analytical realization of the van Vleck second-order operator perturbation theory. Cubic and quartic force constants in normal coordinates, as well as cubic surfaces of the dipole moment and polarizability, have been found by numerical differentiation of the corresponding first and second derivatives calculated by the MP2/cc-pVTZ quantum-mechanical method. In order to increase the prediction accuracy of vibrational transitions, corresponding harmonic frequencies have been obtained by the CCSD(T)/cc-pVTZ high-precision quantum mechanical method. The anharmonic intensities of the IR and Raman spectra have been calculated using canonical transformations of the operators of the dipole moment and polarizability expanded into a Taylor series around the equilibrium configuration. The assignment of experimental vibrational bands in the IR and Raman spectra has been analyzed. It has been shown that the anharmonic calculation based on the above-described procedure of combining more exact harmonic frequencies with the anharmonic force field obtained with a more economical method makes possible the reliable interpretation of the majority of spectral bands, including Fermi and Darling-Dennison resonances.
Starting Page	366
Ending Page	373
Page Count	8
File Format	PDF
ISSN	0030400X
Journal	Optics and Spectroscopy
Volume Number	117
Issue Number	3
e-ISSN	15626911
Language	English
Publisher	Pleiades Publishing
Publisher Date	2014-09-23
Publisher Place	Moscow
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Optics, Optoelectronics, Plasmonics and Optical Devices
Content Type	Text
Resource Type	Article
Subject	Atomic and Molecular Physics, and Optics Electronic, Optical and Magnetic Materials

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