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A theoretical study of the vibrational dependence of the nuclear quadrupole coupling constants of some diatomic molecules

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Published in Zeitschrift für Naturforschung. A. 1994, p. 133-136
Abstract The nuclear quadrupole coupling constant was calculated as a function of inter nuclear distance for nine quadrupolar nuclei in eight diatomic molecules by the STO 321G method. From the value of the field-gradient and its first and second derivatives the vibrational dependence of the coupling constants were calculated and shown to compare satisfactorily with experiment. The behaviour of the field-gradient as a function of inter nuclear distance can in most cases be rationalized in terms of the field-gradient that will arise for the infinitely separated atoms
Keywords Theoretical studyAb initio calculationsVibrational statesQuadrupole interactionsCoupling constantsField gradientsInorganic compoundsDiatomic molecules
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LUCKEN, Edwin-Anthony. A theoretical study of the vibrational dependence of the nuclear quadrupole coupling constants of some diatomic molecules. In: Zeitschrift für Naturforschung. A, 1994, p. 133-136. https://archive-ouverte.unige.ch/unige:4132

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Deposited on : 2009-11-27

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