Open AccessFranck-Condon factors for the ionization of H2O and D2O
Author(s) -
R. Botter,
H. M. Rosenstock
Publication year - 1969
Publication title -
journal of research of the national bureau of standards. section a. physics and chemistry
Language(s) - English
Resource type - Journals
eISSN - 2376-5704
pISSN - 0022-4332
DOI - 10.6028/jres.073a.027
Subject(s) - anharmonicity , ionization , atomic physics , harmonic oscillator , ion , ionization energy , harmonic , kinetic isotope effect , bond length , state (computer science) , materials science , physics , chemistry , molecule , condensed matter physics , quantum mechanics , deuterium , mathematics , algorithm
Franck-Condon factors have been calculated for vertical transitions of H 2 O and D 2 O involving both bond length and angle changes. It is shown that even in the harmonic oscillator approximation different Franek-Condon factors are obtained for positive and negative angle changes. The results are used to obtain the geometry of the ion ground state. Satisfactory agreement is obtained for the isotope effect on the vibrational transition probabilities. The effects of anharmonicity are discussed semi-quantitatively.