화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.106, No.43, 10144-10151, 2002
Vibrational dynamics of the neutral naphthalene molecule from a tight-binding approach
The static and dynamical properties of the neutral naphthalene molecule in its ground electronic state have been investigated using a tight-binding potential. This semiempirical method has allowed us to obtain static information concerning geometry and normal-mode frequencies. Tight-binding molecular dynamics coupled with an adiabatic switching procedure has also given information on the anharmonicity of the potential energy surface of such neutral aromatic molecule. Finally, the absorption spectrum of the neutral naphthalene molecule, prepared in its ground vibrational state, has been calculated from the Fourier transform of the dipole autocorrelation function and compared with the experimental data.