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- Dominik Oschetzki, Xiaoqing Zeng, Helmut Beckers, Klaus Banert, Guntram Rauhut
- Physical chemistry chemical physics : PCCP
- 2013

Azidoacetylene is a highly explosive substance, which has been synthesized and characterized for the first time quite recently [Banert et al., Angew. Chem., Int. Ed., 2012, 51, 7515]. As outlined in this work, the vibrational spectrum of azidoacetylene is dominated by strong couplings. For that reason, we have studied the vibrational spectrum of the title… (More)

- Patrick Meier, Dominik Oschetzki, Florian Pfeiffer, Guntram Rauhut
- The Journal of chemical physics
- 2015

Resonating vibrational states cannot consistently be described by single-reference vibrational self-consistent field methods but request the use of multiconfigurational approaches. Strategies are presented to accelerate vibrational multiconfiguration self-consistent field theory and subsequent multireference configuration interaction calculations in order… (More)

- Michael Neff, Tomica Hrenar, Dominik Oschetzki, Guntram Rauhut
- The Journal of chemical physics
- 2011

Vibrational angular momentum terms within the Watson Hamiltonian are often considered negligible or are approximated by the zeroth order term of an expansion of the inverse of the effective moment of inertia tensor. A multimode expansion of this tensor up to second order has been used to study the impact of first and second order terms on the vibrational… (More)

- Michael Neff, Dominik Oschetzki, +4 authors Guntram Rauhut
- High Performance Computing in Science and…
- 2013

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… (More)

- Patrick Meier, Dominik Oschetzki, Robert Berger, Guntram Rauhut
- The Journal of chemical physics
- 2014

A transformation of potential energy surfaces (PES) being represented by multi-mode expansions is introduced, which allows for the calculation of anharmonic vibrational spectra of any isotopologue from a single PES. This simplifies the analysis of infrared spectra due to significant CPU-time savings. An investigation of remaining deviations due to… (More)

- Dominik Oschetzki, Guntram Rauhut
- Physical chemistry chemical physics : PCCP
- 2014

The vibrational spectra of a series of small lithium fluoride clusters, i.e. (LiF)n, n = 2-10, were studied by vibrational configuration interaction (VCI) calculations relying on potential energy surfaces including three-mode coupling terms and being obtained from explicitly correlated local coupled cluster calculations. Due to the account for anharmonicity… (More)

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