화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.106, No.1, 181-183, 2002
Direct investigation of the validity of vertical approximation in the calculation of transition moment matrix elements: n -> pi* transition in methyl formate
The absolute optical oscillator strength for the n --> pi* transition in methyl formate is calculated, within a procedure that has recently been used by our group to determine the optical oscillator strength of symmetry-forbidden transitions and which consists of expanding the (squared) transition moment along the normal coordinates of vibration. In the present work, we extend its application to a symmetry-all owed transition and discuss the applicability of the vertical approximation. To validate the present results, the UV photoabsorption cross-section was measured, and the result is compared with the one previously reported.