Steric effects on electronic transitions for the systems 1 and 2 are reported. The π → π* transitions studied are defined precisely by means of CNDO/S calculations.[Formula: see text]
Die Mengenverhältnisse der Photoisomeren (Thiazole und Isothiazole) bei UV‐Bestrahlung der 3 isomeren Phenylthiazole bzw. der 3 isomeren Phenylisothiazole in Gegenwart und Abwesenheit von Jod zeigen die selektive Wirkung von Jod.
AbstractsWe describe a method to optimize simultaneously Slater orbital exponents. The procedure is based on Newton's method and requires the derivatives of the energy as a function of the exponents. The calculation of these derivatives is described explicitly. The method has been applied to the hydrogen molecule.
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