Local, i.e., multiplicative, operators satisfy well‐known linear factorization relations wherein matrix elements (between states associated with a complete set of wave functions) can be obtained as a linear combination of those out of the ground state (the input data). Analytic derivation of factorization relations for general state input data results in singular integral expressions for the coefficients, which can, however, be regularized using consistency conditions between matrix elements out of a single (nonground) state. Similar results hold for suitable ‘‘symmetry class’’ averaged matrix elements where the symmetry class projection operators are ‘‘complete.’’ In several cases where the wave functions or projection operators incorporate orthogonal polynomial dependence, we show that the ground state factorization relations have a simplified structure allowing an alternative derivation of the general factorization relations via an infinite matrix inversion procedure. This form is shown to have some advantages over previous versions. In addition, this matrix inversion procedure obtains all consistency conditions (which is not always the case from regularization of singular integrals).
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15 August 1985
Research Article|
August 15 1985
General factorization relations and consistency conditions in the sudden approximation via infinite matrix inversion
C. K. Chan;
C. K. Chan
Ames Laboratory and Department of Chemistry, Iowa State University, Ames, Iowa 50011
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D. K. Hoffman;
D. K. Hoffman
Ames Laboratory and Department of Chemistry, Iowa State University, Ames, Iowa 50011
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J. W. Evans
J. W. Evans
Ames Laboratory and Department of Chemistry, Iowa State University, Ames, Iowa 50011
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J. Chem. Phys. 83, 1637–1647 (1985)
Article history
Received:
March 04 1985
Accepted:
May 02 1985
Citation
C. K. Chan, D. K. Hoffman, J. W. Evans; General factorization relations and consistency conditions in the sudden approximation via infinite matrix inversion. J. Chem. Phys. 15 August 1985; 83 (4): 1637–1647. https://doi.org/10.1063/1.449401
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