Symmetrie double-well potential model and its application to vibronic spectra: Studies of inversion modes of ammonia and nitrogen-vacancy defect centers in diamond
Journal
Journal of Physical Chemistry A
Journal Volume
111
Journal Issue
38
Pages
9347-9354
Date Issued
2007
Author(s)
Abstract
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. ? 2007 American Chemical Society.
SDGs
Other Subjects
Ammonia; Diamonds; Hamiltonians; Nitrogen; Polynomials; Vacancies; Double-well potentials; Gaussian function; Harmonic oscillator; Hermite polynomials; Vibrational spectroscopy
Type
journal article