ENIGMA OF ALDEHYDE H-WAG VIBRATION IN $^{1}A'' (n\Pi^{*}$) - A' SPECTRUM OF BENZALDEHYDE

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1973

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Ohio State University

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The vibronic intensity arising from Herzberg-Teller effect for $^{1}A^{\prime\prime}(n\Pi^{*})$ state of benzaldehyde are studied by the calculations of configuration interaction with INDO wave function. The discrepancy between calculations and experiment is quite serious, especially for aldehyde H-wag vibration mode. However, the same method gives a reasonable account of phosphorescence vibronic intensity for $^{3}A^{\prime}(n\Pi^{*}$) which is supposed to have very similar intensity borrowing mechanism as $A^{|prime\prime}(n\Pi^{*}$) state. Several possible candidates to explain this interesting enigma are proposed.

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Author Institution: School of Chemistry, Rutgers University

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