Table 2.

Mean excitation wavenumbers of the components of individual vibrational e_2g symmetric modes of benzene as computed for different temperatures.

${\mathit{\epsilon }}_{\mathit{i}\mathit{\prime }}\mathbf{\langle }{\stackrel{\mathit{ˆ}}{\mathit{v}}}_{\mathit{i}\mathit{\prime }}\mathbf{\rangle }\mathbf{/}\mathbf{(}\mathit{h}{\mathit{c}}_{\mathbf{0}}\mathbf{c}{\mathbf{m}}^{-\mathbf{1}}\mathbf{)}$
Mode ν i	${\tilde{\mathit{\omega }}}_{\mathbf{e}}\prime$/cm−1	T = 0 K	T = 300 K	T = 500 K	T = 1000 K
ν 6	575	2.62 × 102	2.90 × 102	3.79 × 102	7.25 × 102
ν 6	575	2.62 × 102	2.90 × 102	3.79 × 102	7.25 × 102
ν 9	1237	1.60 × 101	1.78 × 101	4.64 × 101	2.51 × 102
ν 9	1237	1.60 × 101	1.78 × 101	4.64 × 101	2.51 × 102
ν 8	1665	2.54 × 101	2.38 × 101	3.09 × 101	1.65 × 102
ν 8	1665	2.54 × 101	2.38 × 101	3.09 × 101	1.65 × 102
ν 7	3389	8.14 × 101	7.49 × 101	6.08 × 101	6.37 × 101
ν 7	3389	8.14 × 101	7.49 × 101	6.08 × 101	6.37 × 101

The numbering used for the modes ν ₆, ν ₇, ν ₈ and ν ₉, correspond to that used by Wilson for benzene and translates to ν ₁₈, ν ₁₅, ν ₁₆ and ν ₁₇ in Herzberg’s nomenclature, respectively. The corresponding harmonic vibrational wavenumbers ${\tilde{\omega }}_{\mathrm{e}}\prime$ as computed in ref.³⁰ for the electronically excited state and as used in the present calculations are also given.