An algorithm is proposed, based principally on an earlier proposition of Flaud and coworkers [Mol. Phys. 32 (1976) 499], that inverts the information contained in uniquely assigned experimental rotational-vibrational transitions in order to obtain measured active rotational-vibrational energy levels (MARVEL). The procedure starts with collecting, critically evaluating, selecting, and compiling ...

By means of Fabry-Pérot Fourier transform microwave spectroscopy, the rotational spectrum of protonated sulfur dioxide in two distinct isomeric forms, a cis- and a trans-geometry, is reported. The search for both isomers was based on theoretical structures obtained at the CCSD(T)/cc-pwCVQZ level of theory corrected for zero-point vibrational effects. At a similarly high level of theory, the cis...

Accurate, experimental rotational-vibrational energy levels determined via the MARVEL (Measured Active Rotational-Vibrational Energy Levels) algorithm and published recently for the symmetric-top (14)NH3 molecule in J. Quant. Spectrosc. Radiat. Transfer, 2015, 116, 117-130 are analyzed to unravel the promoting and inhibiting effects of vibrations and rotations on the tunneling splittings of the...

introduction: many factors are related to the disability of subjects with chronic low back pain. fear-avoidance of injury and movement are the most important risk factors to increase the disability followed by decreased physical activity in these patients. the aim of current study was to compare the level of disability and fear-avoidance between two groups of low back pain patients with and wit...

Rotational energy is abundant and widely available in our living environment. Harvesting ambient rotational energy has attracted great attention. In this work, we report a single-electrode-based rotating triboelectric nanogenerator (SR-TENG) for converting rotational energy into electric energy. The unique advantage of introducing the single-electrode TENG is to overcome the difficulty in makin...

In two previous papers on the infrared emission spectra of gaseous BeH2, BeD2, and MgH2 molecules, we reported rotational analyses of the antisymmetric stretching fundamental band and several hot bands. A customary effective rotational energy level expression, which is a power series in J J+1 with B v , D v , and H v constants, was used for most of the observed vibrational levels. For all the v...

Recent single-molecule experiments indicated that thioethers (dialkyl sulfides) on gold surfaces act as thermallyor mechanically activated molecular rotors, although the mechanisms for these phenomena are not yet clearly understood. Here we present theoretical and experimental investigations of the rotational dynamics of these thioether molecules. Single-molecule studies utilizing low-temperatu...

We investigate theoretically the rotational dynamics of pyramidal XY3 molecules in highly excited rotational states. Towards this end we compute, by a variational method, the rotational energy levels in the vibrational ground state of PH3 for J < or = 80. At J > or = 50 the calculated energy levels show a distinct cluster pattern. By monitoring the cluster formation we follow the various stages...

Under standard conditions reaction yields are connected with terms like free energy differences and thermal distributions. However, many modern experimental techniques, such as supersonic beam expansion or matrix isolation, deal with cryogenic temperatures and isolated reactants in inert clusters or solid matrices. Under these conditions the photochemical reaction mechanism is in many cases str...

Stable crystalline phosphorus ylides are obtained in excellent yields from the 1:1:1 addition reactionbetween hydantoins or thiohydantoins and dialkyl acetylenedicarboxylates in the presence oftriphenylphosphine. These phosphoranes undergo smooth intramolecular Wittig reaction followedby an electrocyclic ring opening to produce dialkyl (E)-2-(2,5-dihydro-5,5-diaryl-2-thioxo-1H-imidazol-4-yl)fum...