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Quantum-Chemistry-like >Nuclear Orbital> approaches as applied to the structure and spectroscopy of molecular impurities in (quantum) solvents

Autor Lara Castells, María Pilar de
Fecha de publicación 13-abr-2011
EditorCSIC - Instituto de Física Fundamental (IFF)
Citación TheTIS 2011: Theoretical Tools for In Silico Spectroscopy
ResumenHelium nanodroplets are applied as an ideal cryogenic matrix for high-resolution spectroscopic studies of trapped molecules, highlighting the key role of Bose-Einstein (or Fermi-Dirac) statistical effects of the quantum solvent. Accurate simulations have been provided by quantum Monte-Carlo (QMC) methods [2]. In contrast to the ground-state, excited states in general (and fermionic solvent states in particular) are difficult to address with these methods because one has to deal with the ¿sign problem¿. Alternative Quantum-Chemistry-like ¿Nuclear Orbital¿ (NO) approaches (i.e., DFT-based, multi-orbital Hartree, Hartree-Fock, and Full-Configuration-Interaction methods), have being specifically developed and/or implemented to deal with these systems. These methods consider the solvent species as ¿pseudo-electrons¿ and the atoms composing the host molecule as pseudo-nuclei (i.e., replacing Coulomb interactions by solvent-solvent and solvent-dopant pair potentials) so that all of the symmetry (bosonic or fermionic) effects are automatically included and the know-how developed in electronic structure theory can be applied. Illustrative applications will be presented.
URI http://hdl.handle.net/10261/89958
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