The A [(2)B1] <--X [(2)A2] band system between 380 and 420 nm was observed in a supersonic jet expansion. The allyl radical was found to dissociate following electronic excitation, releasing a hydrogen atom. Monitoring the appearance of the hydrogen atom photoproduct as a function of the excitation laser wavelength, similar spectral features are observed as in earlier absorption experiments. Ti...

It was demonstrated recently[1] that the correct mathematical expression for the total energy H of a particle is H = mv, where m is the relativistic mass and v is the velocity; not H = mc as was widely believed. In this paper, the equation H = mv will be used to calculate the energy levels in the spectrum of the hydrogen atom. It is demonstrated that the well-known Sommerfeld-Dirac formula is s...

The Sn atom in the title compound, [Sn(C(5)H(9))(C(6)H(5))(2)(C(6)H(10)N(3)O(2)S)], exists within a tetra-hedral geometry. The -NH(2) group forms a weak hydrogen bond across a center of inversion to the S atom of an adjacent mol-ecule, as well as another weaker hydrogen (across another center of inversion) to the Sn-bound O atom of another mol-ecule. The hydrogen-bonded layer structure is conso...

The reliability of four force fields developed for 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquids are compared to an ab inito molecular dynamics simulation regarding structural properties. Except the hydrogen bond structure between the most acidic hydrogen atom of the imidazolium ring and the nitrogen atom of the anion as well as the intramolecular potential surface...

The present paper aims to investigate the role of open metal site metal-organic frameworks (MOFs) on hydrogen adsorptivity using periodic boundary condition (PBC) density functional theory (DFT). Hence, MIL-47-M (M = V and Fe) were selected and one hydrogen molecule adsorptivity was calculated in different orientations on them. Four different chemical sites were identified in every cluster sect...

In the title compound, C16H13ClFN3S, the pyrazole ring adopts an envelope conformation with the methine C atom being the flap atom. The chloro- and fluoro-benzene rings are twisted out of the plane of the pyrazole ring [dihedral angles = 15.12 (11) and 80.55 (10)°, respectively]. The amine group is orientated towards a ring N atom, forming an intra-molecular N-H⋯N hydrogen bond. This H atom als...

The molecule of the title compound, C(16)H(16)N(2)OS, is not planar; the two aromatic rings are inclined to one another by 37.59 (9)°. There are intra-molecular hydrogen bonds between the benzoyl O atom and the H atom of the thio-amide N atom, and between the thio-urea S atom and the H atom of the tolyl group. These hydrogen bonds stabilize the mol-ecule in such a way that the thio-urea group a...

In these notes we investigate a particular partial differential equation arising from the quantum mechanical description of a hydrogen atom. For simplicity we consider the atom in a 2-dimensional instead of a 3-dimensional universe. For convenience we put all fundamental constants of nature equal to 1. The problem. In quantum mechanics the electron is described by a so called wave function. A w...

In the title Schiff base compound, C10H12BrN3OS, the C-N-N-C torsion angle is 172.07 (11)°. An intra-molecular hydrogen bond exists between the hy-droxy H atom and the azomethine N atom. In the crystal, pairs of hydrogen bonds involving the imino H atom and the S atom give rise to supra-molecular dimers.