Theory and Simulation of Molecular Interactions
Intermolecular forces, or equivalently, interactions, are responsible for most of the physical properties of the matter at conditions of temperature and pressure that we experience in our everyday life: the behavior of the real gases, the gas-liquid phase transitions, capilarity, adsorption, etc.
Within the Born-Oppenheimer approximation, equations of motion for the electrons of the molecular system are first solved for every position of the nuclei and this process sets up a Potential Energy Surface (PES) governing the motion of the nuclei. The second step involves the solution of the dynamical problem of the nuclear motion. Several challenges are related to this topic:
- The development of efficient methods for studying ever larger molecular systems.
- The treatment of open-shell systems where electrons are unpaired.
- The range of validity of the property of additivity of the intermolecular forces in molecular clusters (role of many-body forces).
Our research line focuses in building global and reliable intermolecular PESs and in the description of the nuclear motion on those PESs. We primarily follow a quantum-mechanical ab initio approach, although more approximated treatments are also used for the most complex systems. We intend a close exchange with experimental groups of the field. We aim to provide data (molecular properties, intermolecular potentials, collision rate coefficients) which are useful to other fields: astrochemistry, atmospheric, combustion or surface science etc., particularly for extreme or experimentally unaccesible conditions.
I) Obtention of global PESs from ab initio electronic structure calculations. b) Modelization of global PESs from approaches based in sounded physical concepts (polarizability).
II) Quantum-mechanical calculations of molecular collision dynamics (time-independent and time-dependent Schrödinger equation).
III) Structure and spectroscopy of molecular dimers and small clusters: geometry optimizations, bound states calculations, Difussion Monte Carlo methods, etc.