Symmetric double-well potential model and its application to vibronic spectra: studies of inversion modes of ammonia and nitrogen-vacancy defect centers in diamond.
In this paper, we have studied the vibronic transitions between two symmetric double-well potentials by proposing a model Hamiltonian consisting of a harmonic oscillator and a parturition described by a Gaussian function that leads to a double minima potential with a barrier between the two energy minima. Making use of the contour integral form of Hermite polynomials, we present a new formula that can calculate Franck-Condon factors of the system rigorously. The simulated vibronic spectra of ammonia and the negatively charged nitrogen-vacancy center in diamond are presented as an application of the formula.
Lin
Chih-Kai
CK
Institute of Atomic and Molecular Sciences, Academia Sinica, P.O. Box 23-166, Taipei, Taiwan 10617, Republic of China. ethene@gate.sinica.edu.tw
Chang
Huan-Cheng
HC
Lin
S H
SH