Hannover 2003 – scientific programme

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MO: Molekülphysik

MO 5: Theorie

MO 5.1: Talk

Tuesday, March 25, 2003, 14:00–14:15, B 302

Rovibrational structures of small molecules: Theory and Algorithms — •Mirjana Mladenović — Institut für Physikalische Chemie, Universität Göttingen, 37077 Göttingen

Finding accurate quantum mechanical solutions to molecular problems within the Born-Oppenheimer approximation begins with the derivation of the exact quantum mechanical expressions of the kinetic energy operator in the internal coordinates and requires the development of computational methods which are capable of solving the appropriate Schrödinger equation for a given potential energy surface. Several aspects relevant for theoretical studies of vibrational motion in rotating molecules, such as the description of the internal geometry, angular parametrization, vibrational angular momenta, and numerical approaches employing discrete variable representations, will be discussed on several examples.