2 papers
astro-ph.SR2024
ExoMol line lists -- LXV. Mid-Infrared rovibronic spectroscopy of isotopologues of NiH
Kirill Batrakov, Sergei N. Yurchenko, Alec Owens +5
New line lists for four isotopologues of nickel monohydride, NiH, NiH, NiH, and NiD are presented covering the wavenumber range cm ($λ>…
physics.chem-ph2024
Optimizing Conical Intersections Without Explicit Use of Non-Adiabatic Couplings
Juan Sanz García, Rosa Maskri, Alexander Mitrushchenkov +1
We present two alternative methods for optimizing minimum energy conical intersection (MECI) molecular geometries without knowledge of the derivative coupling (DC). These methods a…