Zobrazeno 1 - 10
of 11
pro vyhledávání: '"Dwayne L Knirk"'
Publikováno v:
International Journal of Quantum Chemistry. 12:337-341
The Feshbach projection operator formalism has been employed to calculate the energies of compound slate resonances in some collinear atom—diatom systems. Comparison with available close-coupled scattering calculations for the same systems shows th
Autor:
Richard C. Liedtke, Dwayne L. Knirk
Publikováno v:
International Journal of Quantum Chemistry. 12:327-336
A new model for the interaction potential in collinear atom-diatom systems is proposed. Attractive features of the model are ease of understanding the parameters, separability in the coordinates, and considerable flexibility. Examples of the model ar
Autor:
Dwayne L Knirk
Publikováno v:
Journal of Computational Physics. 21:371-399
Four quadrature schemes have been tested and compared in considerable detail to determine their usefulness in the noniterative integral equation method for single channel quantum mechanical calculations. They are two forms of linear approximation (Tr
Autor:
Dwayne L. Knirk
Publikováno v:
The Journal of Chemical Physics. 60:66-80
We formulate and develop an expansion of N‐electron atomic wavefunctions in hyperspherical coordinates. The expansion basis is a complete set of functions of 3N − 1 angle variables which describe the relative configuration of the electrons. The s
Autor:
Dwayne L. Knirk
Publikováno v:
Physical Review Letters. 32:651-654
Autor:
Dwayne L. Knirk
Publikováno v:
The Journal of Chemical Physics. 57:4782-4788
It is shown that equations furnished by the noniterative integral equation method can be used to construct a procedure for including the effects of long range potential ``tails'' into a calculation in which the potential has been truncated at rN. In
Autor:
Dwayne L. Knirk, Z. W. Salsburg
Publikováno v:
The Journal of Chemical Physics. 54:1251-1270
The hydrodynamic equations for the reactive Eulerian fluid (zero transport coefficients, one chemical reaction) have been used in the thermodynamic approach to calculate in detail the spectrum of scattered light. The mathematical technique employed w
Publikováno v:
The Journal of Chemical Physics. 57:4770-4781
A noniterative integral equation approach to electron‐hydrogen atom scattering, including exchange, has been developed for the case in which all available channels are open. The technique has been implemented on a computer for the calculation of cr
Autor:
Glen O. Morrell, Dwayne L. Knirk
Publikováno v:
Theoretica Chimica Acta. 37:345-347
We have recently formulated an expansion of the N electron wavefunction in an appropriate set of harmonics on the 3 N-dimensional hypersphere. Angular correlation appears in the usual way, while radial correlation appears as a “generalized angular
Autor:
Dwayne L. Knirk
Publikováno v:
Proceedings of the National Academy of Sciences. 71:1291-1293
A generalized partial wave expansion of atomic wavefunctions has been shown to allow exact solution of the many-electron Schrödinger equation. This solution is constructed here by an algebraic recursion method, and several analytical properties of s