Pregledni rad

https://doi.org/10.5562/cca2149

Selected Aspects Concerning the Efficient Calculation of Vibrational Spectra beyond the Harmonic Approximation

Dominik Oschetzki ; Institute of Theoretical Chemistry, University of Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany
Michael Neff ; Institute of Theoretical Chemistry, University of Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany
Patrick Meier ; Institute of Theoretical Chemistry, University of Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany
Florian Pfeiffer ; Institute of Theoretical Chemistry, University of Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany
Guntram Rauhut ; Institute of Theoretical Chemistry, University of Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany

Sažetak

This feature article discusses some selected aspects in the field of vibrational structure calculations
based on vibrational self-consistent field, VSCF, and vibrational configuration interaction, VCI, theory.
As the quality of such calculations depends strongly on the accuracy of the underlying multidimensional
potential energy surface, PES, some techniques will be discussed to establish high-quality
PESs in a fully automated manner. As an alternative to VCI theory multiconfiguration self-consistent
field, VMCSCF, theory and in particular specific aspects concerning the integral evaluation relevant to
both approaches will also be presented. Further aspects concern the efficient calculation of infrared intensities
and Franck-Condon factors in vibronic transitions.(doi: 10.5562/cca2149)

Ključne riječi

VSCF theory; vibration correlation methods; potential energy surface generation; anharmonic vibrational frequencies

Hrčak ID:

93726

URI

https://hrcak.srce.hr/93726

Datum izdavanja:

17.12.2012.

Posjeta: 2.640 *