Radial molecular property functions of CH in its ground electronic state

Reduced Radial Curves of Diatomic Molecules

“…The ro-vibrational wave functions | vJ > are obtained by solving the Schrödinger equation for the following effective ro-vibrational Hamiltonian for an isolated 1 Σ + state H eff = prefix− ℏ 2 2 μ d normald r ( 1 + g v false( r false) ) d normald r + ℏ 2 2 μ r 2 ( 1 + g r false( r false) ) J ( J + 1 ) + V BO ( r ) + V ′ ( r ) where V BO is the “mass-independent” part of the molecular potential energy curve (assumed to include the Born–Oppenheimer and relativistic terms) and the terms V ′( r ), g r ( r ), and g v ( r ) account for QED, residual retardation, adiabatic, and nonadiabatic effects. The sum V eff = V BO ( r ) + V ′( r ) is assumed to be determinable by fitting to the experimental data available; relying on the results obtained in refs , , the rotational g r ( r ) factor function is tentatively expressed as g r ( r ) = g 0 + g 1 ( r – r e )/( r + r e ) 2 , where g 0 and g 1 are fitting parameters and the vibrational g -factor g v ( r ) is neglected.…”

Accurate equilibrium structures of linear triatomic molecules from a combined theoretical–experimental method: The protonated nitrogen molecule, HN2+

“…For diatomic molecules, there are models to incorporate the mass-dependent nonadiabatic effects into ab initio potential energy curves by morphing them separately for each of the isotopologues, like, for instance, Ref. [30]. Further conceptual developments are, however, required to address this issue for the case of triatomic molecules from the theoretical and experimental viewpoints in order to properly include translational and rotational invariances of entire molecular Hamiltonians.…”