ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
The idea of dilation, or dilatation, analyticity with respect to complex scaling of the interparticle distances for nonrelativistic atomic or molecular electronic Hamiltonians is now over 20 years old and the first major reviews are just over 10. The method continues to be a fruitful source of new theoretical and computational results. Under the scale transformation r → reiθ, the usual “spectrum” of bound states is exactly preserved, and scattering continua are “rotated” off the real axis by an angle of -2Re(θ) about their respective thresholds. Useful features of this transformation are (1) that resonances are exposed, and, thus, (complex) resonance eigenvalues are easily calculated as the wave functions are L2, and standard results of Kato-type perturbation theory can thus be applied to them; (2) that utilization of this technique to study atoms in ac and dc fields was an early, and still evolving extension of the original theory; and (3) the fact that the “continua” are rotated off the real energy axis allows scattering information to be extracted from computations carried out entirely L2 in bases as the usual resolvents of scattering theory are no longer singular on the real axis. After a brief survey of the technique and its applications, these ideas are illustrated by discussion of positive energy-bound states and resonances, the extension of the theory to include the dc Stark effect, and a review of the resolution of the initially perplexing problem of atomic and molecular bound states in continua. These theoretical results are followed by a discussion of some very recent computational results, allowing computation of atomic partial photoionization cross sections with no specific coordinate space enforcement of boundary conditions, a highly advantageous situation for calculation of the partial cross section for three-body breakup, as in the process ℏ ω + He → He2+ + e- + e-. © 1996 John Wiley & Sons, Inc.
Zusätzliches Material:
11 Ill.
Materialart:
Digitale Medien
Permalink
