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. Author manuscript; available in PMC: 2008 Jun 23.
Published in final edited form as: J Am Chem Soc. 2003 Nov 12;125(45):13804–13818. doi: 10.1021/ja035654x

Table 2.

Summary of Parameters Used in Vibrational Echo Calculationsa

MbCO substate center frequency
(cm−1)		 concentration
(relative)		 lifetime
(ps)		 FFCF
(Nε–H tautomer)		 FFCF
(Nδ–H tautomer)
A0 1965 0.125 16.5 0.64 × Bε 0.64 × Bδ
A1 1945 1.4 16.5 Bε Bδ
A3 1934 1 14.7 Rε Rδ
a

The transition dipole moments for all A substates are assumed to be the same. An anharmonicity of Δ = 25.4 cm−1 is assumed for all transitions. The vibrational lifetimes for the A1 and A3 substates have been measured previously,40 and the lifetime of the A0 substate is assumed to be the same as the lifetime of the A1 substate. The laser pulse is assumed to be a transform-limited Gaussian pulse centered at 1940 cm−1 with a fwhm = 125 fs. The FFCFs for the Nε–H tautomer were used in the calculations shown in Figures 8 and 9, and the FFCFs for the Nδ–H tautomer were used in the calculations shown in Figures 10 and 11. See Appendix B for further details.