Ab initio calculation of the vibrationally resolved [Formula Presented] photoelectron spectrum of [Formula Presented]

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 57, Issue 6, 1998, Pages 4971-4973

  Hahne, J A ^a   Carroll, T X ^b   Thomas, T D ^a  

^a OREGON STATE UNIVERSITY   (United States)

^b KEUKA COLLEGE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000278633     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.57.4971     Document Type: Article

References (16)

1. A. Kivimäki, B. Kempgens, K. Maier, H. M. Köppe, M. N. Piancastelli, M. Neeb, and A. M. Bradshaw, Phys. Rev. Lett. 79, 998 (1997).PRLTAO
2. W. Domcke and L. S. Cederbaum, Chem. Phys. 25, 189 (1977).CMPHC2
3. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, GAUSSIAN 94, Revision B.1 (Gaussian, Inc., Pittsburgh, PA, 1995).
4. That is, correcting for the effects of correlation using a second-order Møller-Plesset perturbation method.
5. M. R. F. Siggel, C. Field, L. J. Sæthre, K. J. Børve, and T. D. Thomas, J. Chem. Phys. 105, 9035 (1996).JCPSA6
6. J. Bozek, T. X. Carroll, J. Hahne, L. J. Sæthre, J. True, and T. D. Thomas, Phys. Rev. A 57, 157 (1998).PLRAAN
7. T. D. Thomas, L. J. Sæthre, S. L. Sorenson, and S. Svensson, (unpublished).
8. The appendix of Ref. 7 contains a detailed discussion of calculating the changes in normal coordinates from the changes in geometrical parameters and the normal mode vectors.
9. A. P. Scott and L. Radom, J. Phys. Chem. 100, 16 502 (1996).JPCHAX
10. In Ref. 1, Kivimäki et al. have reported a value for the change in bond length of 5.5 pm. This is, however, inconsistent with the Franck-Condon factors that they have derived from their data. From their Franck-Condon factors we have determined that the change in bond length is 4.2 pm.
11. D. T. Clark and J. Müller, Chem. Phys. 23, 429 (1977).CMPHC2
12. P. van der Straten, R. Morgenstern, and A. Niehaus, Z. Phys. D 8, 35 (1988).ZDACE2
13. The data shown here are not the same as given in Ref. 1, but another set that these authors have taken at a photon energy of 585 eV. The data were kindly supplied to us by Matthias Neeb.
14. L. S. Cederbaum and W. Domcke, J. Chem. Phys. 64, 603(1976).JCPSA6
15. E. Hutchisson, Phys. Rev. 36, 421 (1930).PHRVAO
16. In the treatment of Ref. 2, (Formula presented) or (Formula presented) with κ, λ, and ω in eV. Here we use dimensionless units for κ and λ, as discussed in the text.