Construction of Beyond Born‐Oppenheimer Based Diabatic Surfaces and Generation of Photoabsorption Spectra: The Touchstone Pyrazine (C4N2H4)

We construct theoretically “exact“ and numerically “accurate” Beyond Born‐Oppenheimer (BBO) based diabatic potential energy surfaces (PESs) of pyrazine (C4N2H4) molecule involving lowest four excited adiabatic PESs (S1 to S4) and nonadiabatic coupling terms (NACTs) among those surfaces as functions...

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Veröffentlicht in:	Chemphyschem 2022-12, Vol.23 (23), p.e202200482-n/a
Hauptverfasser:	Hazra, Saikat, Mukherjee, Soumya, Ravi, Satyam, Sardar, Subhankar, Adhikari, Satrajit
Format:	Artikel
Sprache:	eng
Schlagworte:	Adiabatic flow adiabatic-to-diabatic transformation Beyond Born-Oppenheimer theory Coupling Mathematical analysis nonadiabatic coupling terms Photoabsorption photoabsorption spectra Potential energy potential energy surfaces Spectra Time dependence Time-Dependent Discrete Variable Representation methodology Wave functions
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