https://scholars.lib.ntu.edu.tw/handle/123456789/623498
標題: | Symmetrie double-well potential model and its application to vibronic spectra: Studies of inversion modes of ammonia and nitrogen-vacancy defect centers in diamond | 作者: | CHIH-KAI LIN Chang H.-C. Lin S.H. |
公開日期: | 2007 | 卷: | 111 | 期: | 38 | 起(迄)頁: | 9347-9354 | 來源出版物: | Journal of Physical Chemistry A | 摘要: | 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. |
URI: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-35148833896&doi=10.1021%2fjp073838i&partnerID=40&md5=4e31d1f18324ae6958c1c98ac87247cc https://scholars.lib.ntu.edu.tw/handle/123456789/623498 |
DOI: | 10.1021/jp073838i | SDG/關鍵字: | Ammonia; Diamonds; Hamiltonians; Nitrogen; Polynomials; Vacancies; Double-well potentials; Gaussian function; Harmonic oscillator; Hermite polynomials; Vibrational spectroscopy |
顯示於: | 化學系 |
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