A study of resonance progressions in the F + HCl → Cl + HF reaction: A lifetime matrix analysis of pre-reactive and post-reactive collision complexes

Journal of Chemical Physics

Volumn 138, Issue 2, 2013, Pages

  Takahashi, Kaito ^a   Hayes, Michael Y ^b   Skodje, Rex T ^b  

^a INSTITUTE OF ATOMIC AND MOLECULAR SCIENCES   (Taiwan)

^b UNIVERSITY OF COLORADO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO POTENTIAL ENERGY SURFACE; CONVENTIONAL TREATMENTS; ENERGY GRIDS; HELICITY STATE; LARGEST EIGENVALUES; MATRIX ANALYSIS; MODEL-BASED OPC; NARROW RESONANCES; PARTIAL WIDTHS; PICOSECOND RANGE; QUANTUM SCATTERING; RESONANCE PEAK; RESONANCE SPECTRUM; RESONANCE STATE; VAN DER WAALS; VAN DER WAALS COMPLEX;

CALCULATIONS; CHLORINE COMPOUNDS; EIGENVALUES AND EIGENFUNCTIONS; QUANTUM CHEMISTRY; VAN DER WAALS FORCES;

RESONANCE;

EID: 84872737591     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4774057     Document Type: Article

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86. See supplementary material at http://dx.doi.org/10.1063/1.4774057 E-JCPSA6-138-007303 for the details concerning the fitting of resonances using the S-matrix, 3 tables comparing the results obtained from the S-matrix, Q-matrix, and our rotational predissociation model, 2 tables for the J = 1 results and 1 table concerning the product distribution for the resonance at 3.79 kcal/mol, and 2 figures concerning the convergence of the Q-matrix. Also fitting of the J-dependence to obtain resonance B-constants are given with 5 tables and 4 figures.