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...

Studies of thin strained InAs, AlAs, and AlSb layers by spectroscopic ellipsometry" (1996). The optical constants for thin layers of strained InAs, AlAs, and AlSb have been investigated by spectroscopic ellipsometry and multi-sample analyses. These materials are important for high-speed resonant tunneling diodes in the AlAs/InAs/In 0.53 Ga 0.47 As and AlSb/InAs material systems. Understanding t...

Spectroscopic constants for the conformers of the 1-alkoxy radicals were computed by ab initio and density functional methods. These parameters include ground and excited state rotational constants, harmonic frequencies, and Ã− X̃ and B̃ − X̃ excitation energies. Elements of the electronic spin-molecular rotation tensor have also been predicted for the ground electronic state utilizing a simple tr...

A three-dimensional potential energy surface for the ground electronic state of MgH2 has been constructed from 9030 symmetry-unique ab initio points calculated using the icMRCI+Q method with aug-cc-pVnZ basis sets for n=3, 4, and 5, with core-electron correlation calculated at the MR-ACPF level of theory using cc-pCVnZ basis sets, with both calculations being extrapolated to the complete basis ...

Spin–orbit coupling constants calculated for several excited states of theNaKmolecule are used to interpret recent experiments. The theoretical results, which provide coupling constants as a function of internuclear separation R, were convoluted with vibrational wavefunctions in order to determine vibrational-statedependent spectroscopic constants that could be compared with recent measurements...

Highly correlated ab initio quartic force fields (QFFs) are used to calculate the equilibrium structures and predict the spectroscopic parameters of three HC(2)N isomers. Specifically, the ground state quasilinear triplet and the lowest cyclic and bent singlet isomers are included in the present study. Extensive treatment of correlation effects were included using the singles and doubles couple...

Novel redox-switchable halogen bond donors were synthesized. Thermodynamic affinity constants towards anions have been determined by electrochemical and spectroscopic techniques. The compounds successfully employed as effective organocatalysts.

Ellipsometric determination of optical constants for silicon and thermally grown silicon dioxide via a multi-sample, multi-wavelength, multi-angle investigation" (1998). Optical constant spectra for silicon and thermally grown silicon dioxide have been simultaneously determined using variable angle of incidence spectroscopic ellipsometry from 0.75 to 6.5 eV. Spectroscopic ellipsometric data set...

The anharmonic force constants of ozone up to fourth order have been determined from recently published spectroscopic data of 1 6 0 3 and 18Os . For the first time all experimental data presently available have been used in a least squares fit. Compared with recent work, the correct formula for the Darling-Dennison resonance parameter y has been used now. The nonuniqueness of the solution is di...