Ground state rotational spectrum,K = 3 splittings,ab initio anharmonic force field and equilibrium structure of trifluoroamine

The submillimetre-wave spectrum of ¹⁴NF₃ has been measured and the ground state rotational spectrum has been reanalysed, including the K=3 splittings. The quadratic, cubic and semidiagonal quartic force field has been calculated at the CCSD(T) level of theory employing a basis set of at least polarized valence triple-zeta quality. This force field has been used to predict the spectroscopic constants, including the parameters specific to the doubly degenerate vibrational states. The calculated values are found to be in good agreement with the available experimental data. The equilibrium structure has been derived from the experimental ground state rotational constants and either the ab initio or the experimental rovibrational interaction parameters. These experimental and semiexperimental structures are in excellent agreement with the ab initio equilibrium geometry.     

THE NUCLEAR TRACK DEPTH PROFILE OF THE JILIN METEORITE

Using 43 documented drill core samples of the H_5-chondrite "Jilin" the depth profile of GCR-and fission track densities was established. The track profile essentially reflects the GCR-track record of the second (4π-) irradiation stage of "Jilin". Relics of the track record of the first (2π-) exposure are indicated by a deviation from the theoretical depth profile of the 4π-exposure. No Pu-244 fission is observed ia the fission track background near the meteorite center. The atmospheric ablation thickness of the two drill cores A and B normal and parallel to the assumed surface of the "Jilin" parent body was found to be 11±4 cm, respectively. A minimum shielding depth of the "top" part of core A during the 2π-exposure is estimated to be～30 cm. Near surface deviations of the experimental track data from theory are ascribed to a short-term moderate heating event (equivalent to 24h,～370℃) no more than 0.4 Ma ago. The resulting partial track annealing in a surface layer of ～15—20 cm thickness of t     

Ab initio anharmonic force field,spectroscopic parameters and equilibrium structure of trifluorosilane

The quadratic, cubic and semidiagonal quartic force field of trifluorosilane has been calculated at the MP2 level of theory employing a basis set of polarized valence triple-zeta quality. This force field has been used to predict the spectroscopic constants, including the parameters specific of the double degenerate vibrational states. The calculated values are found to be in good agreement with the available experimental data, and explanations are offered for discrepancies. This confirms the accuracy of the ab initio force field and the validity of the theory of the reduction of the rovibrational Hamiltonian of a doubly degenerate vibrational state. The equilibrium structure has been derived from the experimental rotational constants and the ab initio rovibrational interaction parameters. This semiexperimental structure is in excellent agreement with the ab initio equilibrium geometry.     

ChemInform Abstract: Ab initio Calculation of Harmonic Force Fields and Vibrational Spectra of the Fluoroarsines AsHnF3-n (n = 0-3) and the Fluoroarsoranes AsHnF5-n (n = 0-5)

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.     

ChemInform Abstract: Anharmonic Force Fields of Arsine,Stibine, and Bismutine

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.