Franck–Condon spectra of unbound and imaginary-frequency vibrations via correlation functions: A branch-cut free, numerically stable derivation

Molecular electronic spectra can be represented in the time domain as auto-correlation functions of the initial vibrational wavepacket. We present a derivation of the harmonic vibrational auto-correlation function that is valid for both real and imaginary harmonic frequencies. The derivation rests o...

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Veröffentlicht in:	The Journal of chemical physics 2022-09, Vol.157 (12), p.124102-124102
Hauptverfasser:	Changala, P. Bryan, Genossar, Nadav, Baraban, Joshua H.
Format:	Artikel
Sprache:	eng
Schlagworte:	Absorption spectra Anharmonicity Arithmetic Autocorrelation functions Derivation Electronic spectra Harmonic functions Lie groups Mathematical analysis Nitrogen dioxide Operators (mathematics) Physics Wave packets
Online-Zugang:	Volltext
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