Vibrational treatment of hydroxylamine in valence coordinates.

A valence coordinate HNOH ground state potential energy surface accurate for all levels up to 6000 cm relative to trans zero point energy has been generated at the coupled-cluster single double triple-F12/aug-cc-pVTZ level encompassing the trans and cis as well as the N-H permutational conformers. All cis and trans fundamentals and a complete set of eigenfunctions up to about 3100 cm have been calculated and assigned using the improved relaxation method of the Heidelberg multi-configuration time-dependent Hartree package and an exact expression for the kinetic energy in valence coordinates generated by the TANA program. The average and maximal error to all observed transitions is about 6.

Train at home, but not alone: a randomised controlled multicentre trial assessing the effects of live-streamed tele-exercise during COVID-19-related lockdowns.

Objective: Public life restrictions associated with the COVID-19 pandemic caused reductions in physical activity (PA) and decreases in mental and somatic health. Considering the interplay between these factors, we investigated the effects of digital home exercise (DHE) during government-enforced lockdowns.

Methods: A multicentre randomised controlled trial was performed allocating healthy individuals from nine countries (N=763; 523 female) to a DHE or an inactive control group.

Vibrational treatment of the formic acid double minimum case in valence coordinates.

One single full dimensional valence coordinate HCOOH ground state potential energy surface accurate for both cis and trans conformers for all levels up to 6000 cm relative to trans zero point energy has been generated at CCSD(T)-F12a/aug-cc-pVTZ level. The fundamentals and a set of eigenfunctions complete up to about 3120 and 2660 cm for trans- and cis-HCOOH, respectively, have been calculated and assigned using the improved relaxation method of the Heidelberg multi-configuration time-dependent Hartree package and an exact expression for the kinetic energy in valence coordinates generated by the TANA program. The calculated trans fundamental transition frequencies agree with experiment to within 5 cm.

Fast Growing Plantations for Wood Production - Integration of Ecological Effects and Economic Perspectives.

Biomass crops are perceived as a feasible means to substitute sizeable amounts of fossil fuel in the future. A prospect of CO2 reduction (resp. CO2 neutrality) is credited to biomass fuels, and thus a potential contribution to mitigate climate change.

Gas-phase infrared spectra of three compounds of astrochemical interest: vinyl, allenyl, and propargyl isocyanides.

Isocyanides, isomers of the cyanides detected in the interstellar medium, are also possible components of this medium. The infrared spectra (5000-500 cm(-1) ) of gaseous vinyl isocyanide, allenyl isocyanide, and propargyl isocyanide have been recorded at 0.1 cm(-1) resolution.

Theoretical investigation of intramolecular vibrational energy redistribution in HFCO and DFCO induced by an external field.

The present paper is devoted to a full quantum mechanical study of the intramolecular vibrational energy redistribution in HFCO and DFCO. In contrast to our previous studies [Pasin et al., J.

Time-dependent wave packet study on trans-cis isomerization of HONO driven by an external field.

The present paper is devoted to a full quantum mechanical study of the cis-->trans isomerization of HONO. In contrast to our previous study [Richter et al., J.

A study of the mode-selective trans--cis isomerization in HONO using ab initio methodology.

Ab initio calculations on the six-dimensional cis--trans double minimum potential energy surface of the electronic ground state of the HONO molecule were performed using a coupled cluster approach. An analytic fit to the data points was established. The interconversion barrier was calculated to be 4105 cm(-1).

Time-dependent wave packet study on trans-cis isomerization of HONO.

Using a full six-dimensional ab initio potential energy surface and nuclear motion Hamiltonian, time-dependent computations were performed for the cis-trans isomerization of HONO. The multiconfiguration time-dependent Hartree method was used to propagate the six-dimensional wave packets. The initial excitations were chosen to be excitations of the local stretch modes and the HON local bend mode.