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pro vyhledávání: '"Phillip R. Certain"'
Autor:
Phillip R. Certain
Publikováno v:
Theoretica Chimica Acta. 82:3-6
Publikováno v:
Theoretica Chimica Acta. 82:47-56
The results of Light and co-workers [J. Chem. Phys. 85:4594 (1986); 86:3065 (1987); 92:2129 (1990)] for the Hamiltonian matrix of a triatomic van der Waals molecule in the discrete variable representation, DVR, is extended to complex-scaled Hamiltoni
Publikováno v:
Combustion and Flame. 84:1-2
Publikováno v:
International Journal of Quantum Chemistry. 14:727-736
Several aspects of the numerical application of the complex-coordinate method for calculating helium autoionizing resonances are discussed. A direct-search algorithm is used to locate resonance eigensolutions that satisfy the virial theorem, and the
Publikováno v:
The Journal of Chemical Physics. 60:1118-1137
A concise, systematic procedure is given for determining the Rayleigh‐Schrodinger energies and wavefunctions of degenerate states to arbitrarily high orders even when the degeneracies of the various states are resolved in arbitrary orders. The proc
Autor:
Nimrod Moiseyev, Phillip R. Certain
Publikováno v:
Molecular Physics. 37:1621-1632
Non-degenerate and almost degenerate perturbation theory is applied to the problem of calculating autoionizing resonances of the helium atom using the complex-rotation method. The radii of convergence of the series are often found to be too small to
Publikováno v:
The Journal of Chemical Physics. 76:3119-3122
The SCF potential energy surface for H+H2 is reported for atom–molecule distances R in the range 2.5–6.0a0 and diatomic bond lengths r between 1.2a0 and 1.6a0. The leading harmonic components V0(R, r) and V2(R, r) are obtained. The SCF energies a
Autor:
Nimrod Moiseyev, Phillip R. Certain
Publikováno v:
The Journal of Chemical Physics. 86:2146-2151
Highly excited states for model Hamiltonians of two strongly coupled modes are calculated by adiabatic and by the self‐consistent‐field methods. The energy spectra obtained by the two separation methods are similar and deviate from the accurate s
Autor:
Nimrod Moiseyev, Phillip R. Certain
Publikováno v:
The Journal of Physical Chemistry. 89:3853-3856
Autor:
Nimrod Moiseyev, Phillip R. Certain
Publikováno v:
The Journal of Physical Chemistry. 86:1149-1152