Towards the generation of potential energy surfaces of weakly bound medium-sized molecular systems: the case of benzonitrile–He complex
Eya Derbali, Y. Ajili, Bilel Mehnen, Piotr S. Żuchowski, Dariusz Kędziera, Muneerah Mogren Al‐Mogren, Nejm‐Edine Jaidane, M. Hochlaf
Abstract
We establish an accurate methodology for the generation of mD-PESs of medium sized and large molecules containing van der Waals complexes. We discuss the case of benzonitrile–He as benchmark system.
Topics & Concepts
BenzonitrilePotential energyPotential energy surfaceCoupled clustervan der Waals forcePerturbation theory (quantum mechanics)ChemistryComputationComputational chemistryCluster (spacecraft)MoleculePhysicsStatistical physicsChemical physicsAtomic physicsQuantum mechanicsComputer scienceAlgorithmProgramming languageMedicinal chemistryAdvanced Chemical Physics StudiesMolecular Spectroscopy and StructureQuantum, superfluid, helium dynamics