130 resultados para Calculation methodology


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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.

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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.