JCP Nameplate
  • Volume/Page
  • Keyword
  • DOI
  • Citation
  • Advanced
   
 
 
 

You Tube Flickr Twitter UniPHY Group iResearch App Facebook

Journal of Chemical Physics / Volume 103 / Issue 12

J. Chem. Phys. 103, 4907 (1995); http://dx.doi.org/10.1063/1.470626 (7 pages)

On the low‐lying Rydberg states of azabenzenes

C. F. Dion and E. R. Bernstein

Department of Chemistry, Colorado State University, Fort Collins, Colorado 80523

(Received 11 April 1995; accepted 26 June 1995)

Mass resolved excitation spectra of supersonic expansion cooled mono‐ and diazabenzenes are reported for the low lying Rydberg states. Transitions are located for pyridine, pyrazine, and pyridazine, but not pyrimidine. The Rydberg state lifetimes of these molecules are estimated, based on a Lorentzian line shape analysis, to be ca. 500 fs. Ab initio calculations for pyrazine at the complete active space self‐consistent‐field (CASSCF) and CASSCF many‐body second‐order perturbation theory (CASSCF/MBPT2) levels show that extensive configuration interaction and dynamic electron correlation are necessary to account for the excited states of these systems. © 1995 American Institute of Physics.

RELATED DATABASES

To view database links for this article, you need to log in.

KEYWORDS and PACS

Keywords

AB INITIO CALCULATIONS, LINE SHAPE, ENERGY−LEVEL TRANSITIONS, LIFETIME, LINE WIDTHS, PERTURBATION THEORY, PYRAZINES, PYRIDAZINES, PYRIDINES, RYDBERG STATES, SELF−CONSISTENT FIELD, SPECTRA

PACS

  • 31.15.xp

    Perturbation theory

  • 31.15.xr

    Self-consistent-field methods

  • 33.80.Rv

    Multiphoton ionization and excitation to highly excited states (e.g., Rydberg states)

  • 79.60.Fr

    Polymers; organic compounds

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.470626

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

For access to fully linked references, you need to log in.
    Q. Y. Shang, C. F. Dion, and E. R. Bernstein, J. Chem. Phys. 101, 118 (1994JCPSA6000101000001000118000001).

    Q. Y. Shang, P. O. Moreno, R. Disselkamp, and E. R. Bernstein, J. Chem. Phys. 98, 3703 (1993JCPSA6000098000005003703000001).

    Q. Y. Shang and E. R. Bernstein, J. Chem. Phys. 100, 8625 (1994JCPSA6000100000012008625000001).

    P. O. Moreno, Q. Y. Shang, and E. R. Bernstein, J. Chem. Phys. 97, 2869 (1992JCPSA6000097000005002869000001).

    P. M. Kozlowski and E. R. Davidson, J. Chem. Phys. 100, 3672 (1994JCPSA6000100000005003672000001).


For access to citing articles, you need to log in.


Close

Google Calendar

ADVERTISEMENT

Your Recent History Recent History Help

Recently Viewed

  1. On the low‐lying Rydberg states of azabenzenes
  2. Vibronic coupling and energy transfer in bichromophoric molecules: The effect of symmetry
  3. Concerted electron and proton transfer in ionic crystals mapped by femtosecond x-ray powder diffraction
  4. Polymer translocation through pores with complex geometries
  5. Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach
Go to AIP Home
Copyright © American Institute of Physics
close