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physics.chem-ph2022★ 7 cited
Franck-Condon spectra of unbound and imaginary-frequency vibrations via correlation functions: a branch-cut free, numerically stable derivation
P. Bryan Changala, Nadav Genossar, Joshua H. Baraban
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 vibr…
physics.chem-ph2016★ 35 cited
Ab initio effective rotational and rovibrational Hamiltonians for non-rigid systems via curvilinear second order vibrational Møller-Plesset perturbation theory
P. Bryan Changala, Joshua H. Baraban
We present a perturbative method for ab initio calculations of rotational and rovibrational effective Hamiltonians of both rigid and non-rigid molecules. Our approach is based on a…