Complex overlapping multiplets due to scalar couplings (n)J((13)C, (13)C) in fully (13)C-enriched molecules can be simplified by polychromatic irradiation of selected spins. The signal intensities of the remaining non-irradiated signals are proportional to the concentrations, as shown in this work for the anomeric (13)C signals of the α- and β-conformers of glucose. Homonuclear decoupling can t...

We have extended the tunneling ionization model of Ammosov-Delone-Krainov ~ADK! for atoms to diatomic molecules by considering the symmetry property and the asymptotic behavior of the molecular electronic wave function. The structure parameters of several molecules needed for calculating the ionization rates using this molecular ADK model have been obtained. The theory is applied to calculate t...

S2 CASPT2/CASSCF vs. FCI Benchmark S20 S2.1 Computational Details . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . S20 S2.2 Closed-Shell vs. Open-Shell Characterization . . . . . . . . . . . . . . . . . . . S21 S2.3 Ground State Geometries of Diand Triatomic Molecules . . . . . . . . . . . . S23 S2.4 Excited State Energies of Diand Triatomic Molecules . . . . . . . . . . . . . . ...

For the Deng-Fan potential within a moving boundary condition, time-dependent Schrödinger equation is considered analytically. The eigenvalue solved by using combination of Pekeris and Greene-Aldrich approximations. Various quantities including density distribution function, auto-correlation disequilibrium, average energy, quantum similarity, similarity index are obtained for selected eight dia...