Mainz 2026 – scientific programme

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MO: Fachverband Molekülphysik

MO 30: Poster – Molecular Spectroscopy

MO 30.4: Poster

Thursday, March 5, 2026, 17:00–19:00, Philo 1. OG

Intermolecular vibrational wavefunctions of OH⁺He — •Nima-Noah Nahvi and Otto Dopfer — Institut für Physik und Astronomie, Technische Universität Berlin, Hardenbergstr. 36, 10623 Berlin, Germany

To study the weak interaction of helium with open-shell cations, it is important to precisely determine the zero-point energy and other vibrational effects. Here, we present calculations of the multidimensional intermolecular vibrational wavefunction of the OH⁺He dimer. Our approach consists of coupled cluster calculations along all degrees of freedom, fitting and correcting the resulting potential energy surfaces and numerically evaluating the Schrödinger equation. The calculations include both the ground and first excited state of the system, allowing the simulation of the electronic spectrum. Furthermore, we analyze the vibrational dynamics of OH⁺He in its excited state by time-propagating the calculated wavefunctions. Our results can be used to interpret the optical action spectrum of the first excited state of OH⁺He, which was obtained through UV induced photodissociation inside a cryogenic ion trap.

Keywords: intermolecular interaction; coupled cluster; vibrational wave function; schrödinger equation; potential energy surface