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- Andrey Yachmenev, Sergei N Yurchenko, Ivana Paidarová, Per Jensen, Walter Thiel, Stephan P A Sauer
- The Journal of chemical physics
- 2010

Analytic internal-coordinate representations are reported for two accurate ab initio spin-spin coupling surfaces of the ammonia molecule, (1)J ((15)N,H) and (2)J(H,H). Calculations were carried out at the level of the second-order polarization propagator approximation involving coupled-cluster singles and doubles amplitudes (CCSD) and using a large… (More)

- J. Hrušák, I. Paidarová
- Origins of Life and Evolution of Biospheres
- 2016

Methane conversion and in particular the formation of the C-O bond is one of fundamental entries to organic chemistry and it appears to be essential for understanding parts of atmospheric chemistry of Titan, but, in broader terms it might be also relevant for Earth-like exoplanets. Theoretical study of the reactions of methane with atomic oxygen ion in its… (More)

- René Kalus, František Karlický, Bruno Lepetit, Ivana Paidarová, Florent Xavier Gadea
- The Journal of chemical physics
- 2013

The photoabsorption spectrum of He3(+) is calculated for two semiempirical models of intracluster interactions and compared with available experimental data reported in the middle UV range [H. Haberland and B. von Issendorff, J. Chem. Phys. 102, 8773 (1995)]. Nuclear delocalization effects are investigated via several approaches comprising quantum samplings… (More)

- Jiří Horáček, Ivana Paidarová, Roman Curík
- The journal of physical chemistry. A
- 2014

The method of analytical continuation in the coupling constant, which allows us to determine the energy and width of a shape resonance, has been applied to the study of the (2)B2g shape resonance of ethylene. The procedure was done in two steps. In the first step, we used commercially available quantum-chemistry programs to calculate the electronic energy… (More)

- Roman Čurík, Ivana Paidarová, Michael Allan, Petr Čársky
- The journal of physical chemistry. A
- 2014

We have measured and calculated differential and integral cross sections for elastic and vibrationally inelastic electron scattering by diacetylene molecules at electron energies from 0.5 to 20 eV in the whole range of scattering angles from 0 to 180°. The calculations were carried out using the discrete momentum representation method (DMR), which is based… (More)

- Frantisek Karlický, Bruno Lepetit, René Kalus, Ivana Paidarová, Florent Xavier Gadéa
- The Journal of chemical physics
- 2008

We have computed the vibrational spectrum of the helium ionized trimer He(3)(+) using three different potential energy surfaces [D. T. Chang and G. L. Gellene, J. Chem. Phys. 119, 4694 (2003); E. Scifoni et al., ibid. 125, 164304 (2006); I. Paidarova et al., Chem. Phys. 342, 64 (2007)]. Differences in the details of these potential energy surfaces induce… (More)

- J Horáček, I Paidarová, R Čurík
- The Journal of chemical physics
- 2015

We propose a simple method for calculation of low-lying shape electronic resonances of polyatomic molecules. The method introduces a perturbation potential and requires only routine bound-state type calculations in the real domain of energies. Such a calculation is accessible by most of the free or commercial quantum chemistry software. The presented method… (More)

- Pavla Svrčková, Aleš Vítek, František Karlický, Ivana Paidarová, René Kalus
- The Journal of chemical physics
- 2011

Temperature dependence of vertical ionization energies is modeled for small argon clusters (N ≤ 13) using classical parallel-tempering Monte Carlo methods and extended interaction models based on the diatomics-in-molecules approach. Quantum effects at the zero temperature are also discussed in terms of zero-point nuclear vibrations, either at the harmonic… (More)

- Aleš Vítek, René Kalus, Ivana Paidarová
- Physical chemistry chemical physics : PCCP
- 2010

The heat capacity curve of the water tetramer has been calculated at various levels of theory and over a broad range of temperatures, T = 50-200 K. Parallel-tempering and multiple-histogram Monte Carlo methods have been used and combined with the Density Functional Theory calculations of intra-cluster interactions via the Boltzmann-reweighting approach. It… (More)

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