Authors: Valdes, Alvaro; Prosmiti, Rita
Journal: JOURNAL OF COMPUTATIONAL CHEMISTRY
Publication date: 2019/09/30
Abstract: We present 15-dimensional quantum multiconfiguration time-dependent Hartree calculations of the vibrational levels of the He5I2 van der Waals (vdW) complex employing an ab initio-based potential energy surface (PES). The energies and spatial features of such bound structures are analyzed, providing predictions on the structures and relative stabilities of its three lowest isomers. We found that the most stable isomer corresponds to all five He atoms encircling the I-2 molecule, indicating that in this case the anharmonic quantum-effects do not stabilize the isomers involving a He atomin a linear configuration as reported previously for the smaller HeNI2 systems. Such finding provides information on the overall structuring of the finite-size-solvent systems, highlighting the intriguing interplay between weak intermolecular interactions and quantum effects. (C) 2019 Wiley Periodicals, Inc.