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Volumn 105, Issue 12, 1996, Pages 4983-5004

The unimolecular dissociation of HCO. II. Comparison of calculated resonance energies and widths with high-resolution spectroscopic data

Author keywords

[No Author keywords available]

Indexed keywords

BOUNDARY CONDITIONS; DISSOCIATION; ELECTRON ENERGY LEVELS; EMISSION SPECTROSCOPY; INTERPOLATION; MOLECULAR DYNAMICS; POLYNOMIALS; QUANTUM THEORY; RESONANCE; STATISTICAL METHODS; VARIATIONAL TECHNIQUES;

EID: 0030247903     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472347     Document Type: Article
Times cited : (122)

References (85)
  • 40
    • 85033051629 scopus 로고    scopus 로고
    • MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from J. Almlöf, R. D. Amos, M. J. O. Deegan, S. T. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A. J. Stone, and P. R. Taylor
    • MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from J. Almlöf, R. D. Amos, M. J. O. Deegan, S. T. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A. J. Stone, and P. R. Taylor.
  • 45
    • 85033039647 scopus 로고    scopus 로고
    • in preparation
    • A. Loettgers et al. (in preparation).
    • Loettgers, A.1
  • 50
    • 85033071111 scopus 로고    scopus 로고
    • private communication
    • R. Walsh (private communication).
    • Walsh, R.1
  • 58
  • 60
    • 85033048194 scopus 로고    scopus 로고
    • note
    • In the meantime we have developed a complex version of our method, which allows us to iteratively determine the real and the imaginary part of the resonance energy (Ref. 56). It is particularly suited for problems with high density of states when the full Hamilton matrix cannot be stored. Currently we are using this method to consider the dissociation of HCO with total angular momentum J ≠ 0.
  • 68
    • 33645799736 scopus 로고
    • Ph.D. thesis, MIT, Cambridge, MA
    • G. W. Adamson, Ph.D. thesis, MIT, Cambridge, MA, 1994.
    • (1994)
    • Adamson, G.W.1
  • 69
    • 85033053130 scopus 로고    scopus 로고
    • note
    • In the case of state (1,3,0) in Fig. 10 we have taken the width of No. 44 in Table 2, which according to the visual inspection of the wave functions is the true (1,3,0) state, at least in our calculations. The experimentalists have assigned No. 45 to (1,3,0), which according to our analysis has the assignment (0,1,6), and therefore we did not include the experimental value in Fig. 10. However, if we ignore the assignment but compare the states with corresponding energies, the experimental and the theoretical widths for state No. 45 agree very well.
  • 70
    • 0343268515 scopus 로고
    • J. Manz and C. S. Parmenter (editors)
    • J. Manz and C. S. Parmenter (editors), Chem. Phys. 139 (1989).
    • (1989) Chem. Phys. , vol.139
  • 73


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.