TITLE

Three-dimensional quantum calculation of the vibrational energy levels of ozone

AUTHOR(S)
Atabek, O.; Miret-Artes, S.; Jacon, M.
PUB. DATE
August 1985
SOURCE
Journal of Chemical Physics;8/15/1985, Vol. 83 Issue 4, p1769
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The Fox–Goodwin propagator associated with an iterative matching procedure is used for the exact quantum mechanical calculation of the vibrational-rotational energy levels of a triatomic molecule. The method starts with the specification of a potential energy surface monitoring the relative motion of the atoms and utilizes the well-known close coupled equations technique of molecular scattering theory formulated in a body-fixed reference frame. The number of equations is optimized by the choice of some judicious local basis. Accurate values for the lowest energy eigenvalues obtained for ozone molecule in its fundamental electronic state and corresponding to zero total angular momentum are presented and compared with results arising from variational and spectral methods. The method seems to be an accurate tool not only for bound states calculations but also for resonances occuring in photodissociation processes.
ACCESSION #
7626689

 

Related Articles

  • Vector and scalar correlations in statistical dissociation: The photodissocation of NCCN at 193 nm. North, Simon W.; Hall, Gregory E. // Journal of Chemical Physics;1/1/1997, Vol. 106 Issue 1, p60 

    Examines the vector and scalar correlations in statistical photodissociation and association reactions occurring in barrierless potential energy surfaces. Overview on the modern study of molecular photodissociation; Global rotational and vibrational distribution.

  • The photodissociation of FNO in the S1 state: Three-dimensional calculation on a new potential energy surface. Dobbyn, Abigail J.; von Dirke, Michael; Schinke, Reinhard; Fink, Reinhold // Journal of Chemical Physics;5/8/1995, Vol. 102 Issue 18, p7070 

    We present three-dimensional wave packet calculations for the photodissociation of FNO in the first excited singlet state S1 using a new ab initio potential surface. While the calculated absorption spectrum agrees satisfactorily with the measured spectrum, the energy dependence of the partial...

  • Photodissociation as a quantum transition: Photofragment vibrational distributions of C2N2(C 1Πu) predissociation. Dateo, C. E.; Kresin, V. Z.; Dupuis, M.; Lester, W. A. // Journal of Chemical Physics;3/1/1987, Vol. 86 Issue 5, p2639 

    Polyatomic indirect photodissociation is treated as a quantum transition between quasidiscrete and dissociative (photofragment) states. Our adiabatic method is followed to describe the nuclear dynamics of the dissociative state. Ab initio MCHF excited electronic potential energy surfaces are...

  • Photodissociation of CH2. I. Potential energy surfaces of the dissociation into CH and H. Beärda, Robert A.; van Hemert, Marc C.; van Dishoeck, Ewine F. // Journal of Chemical Physics;12/1/1992, Vol. 97 Issue 11, p8240 

    The photodissociation processes of CH2 into CH and H have been studied using ab initio multireference configuration-interaction methods. Two-dimensional potential energy surfaces of the ten lowest triplet states correlating with the seven lowest states of CH have been calculated as functions of...

  • Photodissociation pathways and conical intersections in the low-lying electronic states of SiH+2. Mort, Steve P.; Jennings, Neville A.; Balint-Kurti, Gabriel G.; Hirst, David M. // Journal of Chemical Physics;12/15/1994, Vol. 101 Issue 12, p10576 

    Potential energy surfaces are computed for the four lowest electronic states of SiH+2. The surfaces provide the data necessary for the discussion of the competitive photodissociation of SiH+2 to yield either SiH+ or Si+. The study has resulted in the ‘‘discovery’’ of a...

  • Test of the Wigner method for the photodissociation of symmetric triatomic molecules. Henriksen, N. E.; Engel, V.; Schinke, R. // Journal of Chemical Physics;6/15/1987, Vol. 86 Issue 12, p6862 

    The validity of the semiclassical Wigner method for photodissociation of symmetric triatomic molecules is studied. The photodissociation of H2O in the first absorption band using an ab initio potential energy surface and a collinear model for CO2 are considered. In both cases comparison is made...

  • Photodissociation of CH3ONO in the first absorption band: A three-dimensional classical trajectory study. Nonella, Marco; Huber, J. Robert; Untch, Agathe; Schinke, Reinhard // Journal of Chemical Physics;7/1/1989, Vol. 91 Issue 1, p194 

    The photodissociation of cis-CH3 ONO following excitation into the first absorption band near 350 nm is investigated by means of classical trajectories and an ab initio potential energy surface. The calculations include the O–N coordinate, the N=O coordinate, and the ONO bending angle as...

  • Structure, properties, and photodissociation of O[sub 4][sup -]. Aquino, Adelia J. A.; Taylor, Peter R.; Walch, Stephen P. // Journal of Chemical Physics;2/15/2001, Vol. 114 Issue 7 

    We present the results of an ab initio quantum-chemical investigation of the structure of the anion O[sub 4][sup -] and potential energy surfaces for several electronic states. In addition to ground-state vibrational frequencies, which are in good agreement with other calculations and with...

  • Nonadiabatic photodissociation dynamics of ICN in the A continuum: A semiclassical study. Wang, Yifei; Qian, Charles X. W. // Journal of Chemical Physics;2/15/1994, Vol. 100 Issue 4, p2707 

    The photodissociation dynamics of ICN in the A continuum was studied at several selected photolysis wavelengths using the semiclassical method. The calculations were performed on a set of new potential energy surfaces based on recent ab initio calculations. Classical trajectory calculations were...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics