화학공학소재연구정보센터
Chemical Physics Letters, Vol.458, No.4-6, 295-298, 2008
Vibrational densities of states for large anharmonic molecules: An analytic representation
The analytical method based on the Airy function approximation and applicable for the calculation of vibrational densities of states of polyatomic molecules has been developed. The result is a smooth function accurate over a wide energy range from the zero-point energy to the total dissociation energy of the entire molecule. (c) 2008 Elsevier B.V. All rights reserved.