Temporary anion states in the chloromethanes and in monochloroalkanes J. Chem. Phys. 94, 484 (1991); 10.1063/1.460364Application of complex coordinate SCF techniques to a molecular shape resonance: The 2Π g state of N2 − A new variant of the stabilization method is described and used in conjunction with an analytic continuation procedure to calculate the energies and lifetimes of the lowest energy temporary anion states of N2 and Mg. With this approach excellent results are obtained for the resonance parameters even when moderate size basis sets are employed.
Negative ion shape resonances of a series of substituted benzenes are studied by the multiple scattering -SCF method in conjunction with the stabilization procedure. Stabilization is accomplished by adding an external positively charged sphere, and the resonance solutions are identified by investigating the relationship between the resulting eigenvalues and the charge and radius of the external sphere.
The two-root (i,j,k) generalized Pade approximation (GPA) and three-root (i.j.k.l) CPA as well as the two-root continued fraction approximation (CFA) and the three-root CFA are applied to the model of a three-state avoided crossing. These two procedures for analytic continuation arc compared. The results indicate that both methods provide good continuation into the complex plane and can be applied to locate the complex branch point. When the same input data arc chosen, the GPA works slightly better than the CFA. According to our analysis, the two-root procedure can be applied to locate the branch point around each region of avoided crossing in the problem of a multi-state avoided crossing. The accuracy of the result is found to be associated the location of complex branch point.in which the elements of the N x N Hamiltonian matrix arc
The exponent-stabilized Koopmans' theorem (ESKT) is used to calculate the energies of n* temporary anion states of a series of substituted benzenes. The calculations yield fairly accurate predictions of the relative energies of x* states when using flexible sizes of basis sets.
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