Intramolecular anharmonicity in the naphthalene molecule: thermodynamics and spectral effects.
The anharmonicity of the ground electronic state of the naphthalene molecule has been investigated using a tight-binding potential energy surface model. The vibrational density of states is calculated from a mixed classical quantum theoretical approach. The primary assumption of this model is that the evolution of the mean anharmonic quantum energy as a function of temperature follows the classical evolution. From the thermal expansion of the classical free energy obtained using a reversible-scaling method, the mean vibrational frequency has also been determined as a function of temperature.
Van-Oanh
Nguyen-Thi
NT
Laboratoire de Chimie Physique, Bât 349, Université Paris XI, F-91405 Orsay Cédex, France.
Parneix
Pascal
P
Bréchignac
Philippe
P
D009281:Naphthalenes / Q000737:chemistry*; D011789:Quantum Theory; D013696:Temperature; D013816:Thermodynamics; D014732:Vibration
D009281:Naphthalenes; C031721:naphthalene