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Título

Exact, Born–Oppenheimer, and quantum-chemistry-like calculations in helium clusters doped with light molecules: The He2N2(X) system

AutorRoncero, Octavio ; Lara Castells, María Pilar de ; Delgado Barrio, Gerardo ; Villarreal, Pablo ; Stoecklin, T.; Voronin, A.; Rayez, J. C.
Palabras claveAb initio calculations
Boron compounds
Helium
Nitrogen
Potential energy functions
Potential energy surfaces
Raman spectra
Rotational states
Rotational-vibrational states
[PACS] Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions
[PACS] Potential energy surfaces (atoms and molecules)
[PACS] Ab initio calculations (atoms and molecules)
[PACS] Molecular rotation, vibration, and vibration-rotation constants
[PACS] Vibration-rotation analysis (molecular spectra)
[PACS] Atomic and molecular clusters
Fecha de publicación29-abr-2008
EditorAmerican Institute of Physics
CitaciónJournal of Chemical Physics 128(16): 164313 (2008)
ResumenHelium clusters doped with diatomic molecules, He(N)–BC, have been recently studied by means of a quantum-chemistry-like approach. The model treats He atoms as “electrons” and dopants as “nuclei” in standard electronic structure calculations. Due to the large mass difference between He atoms and electrons, and to the replacement of Coulomb interactions by intermolecular potentials, it is worth assessing up to what extent are the approximations involved in this model, i.e., decoupling of the BC rotation from the He-atom orbital angular momenta and Born–Oppenheimer separation of the BC stretch versus the He motions, accurate enough. These issues have been previously tackled elsewhere for the 4He2–Br2(X) system, which contains a heavy dopant [Roncero et al., Int. J. Quantum Chem. 107, 2756 (2007)]. Here, we consider a similar cluster but with a much lighter dopant such as N2(X). Although the model does not provide the correct energy levels for the cluster, positions and intensities of the main detectable lines of the vibrotational Raman spectrum at low temperature are accurately reproduced.
Descripción9 pages, 2 figures, 4 tables.-- PACS nrs.: 34.20.-b; 31.50.-x; 31.15.A-; 33.15.Mt; 33.20.Vq; 36.40.-c.
Versión del editorhttp://dx.doi.org/10.1063/1.2900560
URIhttp://hdl.handle.net/10261/14374
DOI10.1063/1.2900560
ISSN0021-9606
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