Time-dependent spectral calculation of bound and resonance energies of HO{sub 2}

Journal Article · Fri Mar 01 04:00:00 EST 1996 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.471022· OSTI ID:279463

Dai, J; Zhang, J Z ^[1]

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1. Department of Chemistry, New York University, New York, New York 10003 (United States)

We report detailed numerical studies for bound and resonance states of HO{sub 2} using a time-dependent (TD) wave packet approach. The energies of bound and resonance states are calculated from an energy spectrum which is obtained by time{r_arrow}energy Fourier transform of the autocorrelation function. Numerous bound and resonance (both inelastic and reactive) states are identified and their energies are obtained, all from a single wave packet calculation. We employed a Gaussian function to generate the Gaussian spectrum which is defined by convoluting the autocorrelation function with a Gaussian weighting function in the time{r_arrow}energy transform. As shown in a previous paper, the Gaussian spectrum is positive definite and each spectral peak corresponds to a true eigenenergy which makes the picking of eigenenergies straightforward. The wave functions of highly excited bound states and essentially all resonance states show complicated nodal patterns and their spectroscopic assignments seem to be impractical. Our calculated energy spectrum above the reaction threshold shows similar structures as the energy dependence of the reaction probabilities obtained from a previous reactive scattering wave packet calculation. The DMBE IV potential energy surface (PES) of Varandas and co-workers is used in the present calculation. {copyright} {ital 1996 American Institute of Physics.}

• DOE Contract Number: FG02-94ER14453
• OSTI ID: 279463
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 10 Vol. 104; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
AUTOCORRELATIONS
BOUND STATES
CORRELATION FUNCTIONS
ELECTRON CORRELATION
ENERGY SPECTRA
FOURIER TRANSFORMATION
HYDROGEN COMPLEXES
OXYGEN MOLECULES
TIME DEPENDENCE
WAVE PACKETS