Titlebook: Computational Methods in Chemistry; Joachim Bargon Book 1980 Springer Science+Business Media New York 1980 Isomer.chemistry.computational

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Automatic sequences and transcendencest methods in molecular spectroscopy is quite advanced, the analyst still has to rely heavily on the use of various semi-empirical interpretation methods based on previously collected reference data. Traditionally, these reference data are compiled into spectra collections or digested and condensed

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N. Pytheas Fogg,Valéré Berthé,Anne Siegelpresented. It relies on the introduction of a square matrix . in data space whose off-diagonal elements can be exploited for inducing continuously adjustable correlation between the residuals by way of ф’ = (.-..)..(.-.). The general structure of . is derived from symmetry, boundary and continuity r

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Automatic sequences and transcendencele as bands in the infrared and the Raman spectrum, each with a typical intensity. This means: the frequency and intensity values of both vibrational spectra supply about 3(3n-6) different data for each definite kind of molecules.

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Substitutions and symbolic dynamical systemsture and vibronic coupling effects in photoelectron spectra is introduced. Selective examples are given for the calculation of ionization energies in cases where Koop-mans’ approximation fails badly. The vibrational structure is discussed for C. N. and vibronic effects are calculated in the photoele

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Anforderungen an einen Beschichtungsbetrieb,f molecular spectra with respect to transition energy, vibrational structure and intensity. A short introduction is given into the general theoretical procedure which has been found to be applicable for the treatment of any excited or ionized state regardless of its spatial characteristics (valence-

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Substrat- und Textilbeschichtungpectroscopy to surface chemistry. The focus of this paper will be on the kinds of results that can be obtained rather than on details of the computations. This will be achieved by presenting the results of a few representative studies performed recently at the San Jose Laboratory. We shall consider

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Abgasreinigung in Beschichtungsbetrieben,composition of a-diazoketones, such carbene intermediates also occur in other areas of organic chemistry, for example during the reaction of oxygen with acetylene..We have studied the WR by ab initio quantum chemistry, mapped out the potential energy surface of this reaction, and compared the relati

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