Using quadrature and an iterative eigensolver to compute fine-structure ro-vibrational levels of Van der Waals complexes: NH(Σ−3)–He, O2(Σg−3)–Ar, and O2(Σg−3)–He

CALCULATED RO-VIBRATIONAL FINE-STRUCTURE SPECTRUM AND WEAK-FIELD ZEEMAN SPLI-ITINGS OF THE 0,Ar VAN DER WAALS MOLECULE

Ro-vibrational alculations are performed on OzAr explicitly including coupling to the O2 elrcuonic spin. Two dlfisrm empirical potentials are used and give similar fine-structure spectra. The anisotropy in the potential is found IO strongly perturb-the 0, fine-structure spectrum suggesting that the 02Ar fine-srrucIurc spectrum can give detailed information about the anisotropy of the van der Wa...

Spectroscopy on triphenylamine and its van der Waals complexes

Both vibrationally and rotationally resolved spectra of the S, + So transition in jet-cooled triphenylamine (TPA) around 340320 nm are reported. Medium resolutton spectra (0.5-l .O cm-’ resolution) are recorded using ( 1 + 1 )-resonance enhanced multi photon iomzation (REMPI) with mass selective time-of-flight (TOF) detection in a pulsed molecular beam apparatus. The origin ofthe S,+ So transit...

Quantum Vibrational Chaos in the Arhci Van Der Waals Molecule

Quantum mechanical ro-vibrational calculations are presented for the ArHC1 van der Waals complex using Hutson and Howard's empirical M5 potential. Analysis of the nodal structures, second differences and overlapping avoided crossings suggests that the higher bound states of ArHC1 are chaotic. This chaos is made evident by perturbing the angular part of the kinetic energy term, e.g. by isotopic ...

Fine-structure spectrum of 0 2-rare gas van der Waals molecules

Vibrational predissociation dynamics of the aniline–neon van der Waals complex: an ab initio study

The aniline–neon van der Waals complex has been investigated from a theoretical point of view. The intermolecular distance, structure and rotational constants in the ground electronic state have been obtained by ab initio calculations using second-order Møller–Plesset (MP2) theory. The potential energy surface has also been determined. It has been found that two conformers exist: the anti, wher...