A STUDY ON CH5O+ IONS IN GAS PHASE CID EYPERIMENT AND QUANTUM CHEMISTRY CALCULATION

The structures of CH5O+ from two different reactions which are protonation of CH3OH from the above two pathways possess the same structures, CH3OH2+. The value of kinetic energy release for the metastable decomposition CH2OH3+-> CH2OH+ + H-2 determined from the experiment is in good agreement with that from theoretical calculations. The transition state of above reaction were disscussed.

STUDY ON CYCLODEXTRIN AND ITS INCLUSION COMPLEXES - MOLECULAR MECHANICAL CALCULATION

We studied several inclusion complexes of beta-CD by means of molecular mechanical calculation. The inclusion process and the driving force were discussed, and the conclusion on stability agrees with the results of electrochemical experiments.

MEASUREMENT AND CALCULATION OF SPONTANEOUS EMISSION BRANCHING RATIOS, RELATIVE OSCILLATOR-STRENGTHS, TRANSITION-PROBABILITIES AND LEVEL LIFETIMES FOR ATOMIC URANIUM

We propose a laser induced sensitized fluorescence spectrometry for measuring the spontaneous emission branching ratios o?the transitions from the ten levels 5f36d7s7p-7M7, 5f36d7s7p-7L6, 5f37s27p-5K6, 5f26d27s2 - 5L7, 5f46d7s - 7L6, (17,070cm-1)-5L6, 5f26d27s2-5K6, 6d7s7p-7L5, 5f36d7s7p-7K5 and 5f26d27s2-5I5 to the ground state of atomic uranium (UI) for the first time. Their relative oscillator strengths have been measured by means of hollow cathode discharge (HCD) emission spectrometry. The radiative...

Numerical calculation of the response of the south China sea to typhoon imbudo

The response of the South China Sea (SCS) to Typhoon Imbudo was examined using POM model. The results indicated that SST decreased by 2-6 degrees C with a rightward-biased response as Typhoon Imbudo passed across the SCS. Due to a strong mixing process, the mixed layer (ML) depth deepened as much as 10-60 m and ML heat budget lost 824.78 W/m(2), which was OF dominated by the vertical mixing. By the response of upper ML heat transport, the temperature below the ML increased and oscillated near the inertial period. Furthermore, strong inertial currents were generated by the storm with the max currents up to 1.4 m/s in the upper ML.

Aminic nitrogen-bearing polydentate Schiff base compounds as corrosion inhibitors for iron in acidic media: A quantum chemical calculation

Quantum chemical calculations based on DFT method were performed on three polydentate Schiff base compounds (PSCs) used as corrosion inhibitors for iron in acid media to determine the relationship between the molecular structure of PSC and inhibition efficiency. The structural parameters, such as the frontier molecular orbital energy HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital), the charge distribution of the studied inhibitors, the absolute electronegativity (chi) values, and the fraction of electrons (Delta N) transfer from inhibitors to iron, were also calculated and correlated with inhibition efficiencies. The results showed that the inhibition efficiency of PSCs increased with the increase in E-HOMO and decrease in E-LUMO-E-HOMO; and the areas containing N atoms are most possible sites for bonding the metal iron surface by donating electrons to the metal. (C) 2007 Elsevier Ltd. All rights reserved.

An empirical equation for the calculation of retention time with extrapolation of temperature in gas chromatography

An empirical equation is proposed to accurately correlate isothermal data over a wide range of temperature With the equation ln k = A* + B*/T-lambda the retention times of different solutes tested on OV-101, SE-54 and PEG 20M capillary columns have been achieved even when lambda is assigned a constant value of 1.7 Comparison with ln k = A + B/T and in k = c + d/T+ h/T-2, shows that the proposed equation is of higher accuracy and is applicable to extrapolation calculation, especially from data at high temperature to those at low temperature. Parameters A* and B* as well as A and B are also discussed. The linear correlation of A* and B* is weaker than that of A and B.

Calculation of the multimode Franck-Condon factors based on the coherent state method

The equivalence of two ways for the calculation of overlap integrals, i.e. the Sharp Rosenstock generating function method and the Doktorov coherent state method, has been proved. On the basis of the generating function of the overlap integrals, a new closed form expression for the Franck - Condon integrals for overlap multidimensional harmonic oscillators has been exactly derived. In addition, some useful analytical expressions for the calculations of the multimode Franck - Condon factors have been given.