ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The time-dependent Schrödinger equation for the 1-D H2+ molecule (with both nuclear and electronic degrees of freedom included) was solved numerically. A wave-function splitting technique was used, which allows one to circumvent the problem of lost information due to commonly used absorbing boundaries of the electron flux. This technique allows us to calculate the above-threshold ionization (ATI) photoelectron kinetic energy spectra in the presence of moving nuclei, as well as complete spectra of dissociating protons, beyond the Born-Oppenheimer approximation. A considerable enhancement of the ATI spectra, with respect to the spectra generated by a H atom, were found. The peaks seen in calculated Coulomb explosion spectra of protons agree well with the predictions of recent theoretical work related to the phenomenon of charge-resonance-enhanced ionization (CREI). © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65: 503-512, 1997
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
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