Generalized Relativistic Effective Core Potential (GRECP) calculation of spectroscopic constants for the HgH molecule and its ions is carried out with the help of Fock-space Relativistic Coupled Cluster method with Single and Double cluster amplitudes (RCC-SD). The calculated spectroscopic constants are compared with experimental data and results of calculations of other groups. Errors of the p...

The ground-state spectroscopic constants, vertical excitation energies and associated oscillator strengths or lifetimes have been calculated for the dibromide ion, Brc by the ab initio MRD CI method using a double-zeta Gaussian basis augmented with a set of diffuse p functions, together with an s and a set of p bond functions. For the sake of comparison, the ground-state spectroscopic constants...

The thermodynamic of the known and very effective catalytic system, hydrogen peroxide (H2O2) and methyltrioxorhenium (MTO) is studied in different solvents using UV-Visible spectroscopic method. The thermodynamic parameters (ΔG, ΔH and ΔS) for two equilibrium reactions, MTO + H2O2 ⇌ A + H2O and A + H2O2 ⇌ B.H2O (A, [MeRe(O)2(O2)]; B.H2O, [MeRe(OH2)(O)(O2)2]), are determined. The obtained free e...

The thermodynamic of the known and very effective catalytic system, hydrogen peroxide (H2O2) and methyltrioxorhenium (MTO) is studied in different solvents using UV-Visible spectroscopic method. The thermodynamic parameters (ΔG, ΔH and ΔS) for two equilibrium reactions, MTO + H2O2 ⇌ A + H2O and A + H2O2 ⇌ B.H2O (A, [MeRe(O)2(O2)]; B.H2O, [MeRe(OH2)(O)(O2)2]), are determined. The obtained free e...

Very smooth thin films of iridium have been deposited on super polished fused silica (SiO2) substrates using dc magnetron sputtering in argon plasma. The influence of deposition process parameters on film micro roughness has been investigated. In addition, film optical constants have been determined using variable angle spectroscopic ellipsometery, over the spectra range from vacuum ultraviolet...

The interstellar presence of protonated nitrous oxide has been suspected for some time. Using established high-accuracy quantum chemical techniques, spectroscopic constants and fundamental vibrational frequencies are provided for the lower energy O-protonated isomer of this cation and its deuterated isotopologue. The vibrationally-averaged B0 and C0 rotational constants are within 6 MHz of thei...

A three-dimensional potential energy surface for the ground electronic state of BeH2 has been determined by three-dimensional spline interpolation over 6864 symmetry-unique ab initio points calculated at the icMRCI/aug-cc-pV5Z level and corrected for core-electron correlation computed at the MR-ACPF/cc-pCV5Z level. Calculated spectroscopic constants of BeH2 and BeD2 are in excellent agreement w...