HCl–H<sub>2</sub>O dimer: an accurate full-dimensional potential energy surface and fully coupled quantum calculations of intra- and intermolecular vibrational states and frequency shifts
Yang Liu, Jun Li, Péter Felker, Zlatko Bačić
Abstract
The present work reports a new full-dimensional potential energy surface (PES) of the HCl–H<sub>2</sub>O dimer, and the first fully coupled 9D quantum calculations of the intra- and intermolecular vibrational states of the complex, utilizing this PES.
Topics & Concepts
Intermolecular forceDimerPotential energy surfaceAtomic physicsQuantumChemistryWork (physics)Molecular physicsWater dimerPotential energyMolecular vibrationPhysicsMoleculeHydrogen bondQuantum mechanicsOrganic chemistryAdvanced Chemical Physics StudiesSpectroscopy and Quantum Chemical StudiesCrystallography and molecular interactions