FIG. 9.

(a) Red: Oxygen K-edge NEXAFS for thymine in the S₁(n${\pi }^{\ast }$) state calculated at the MOM-TDDFT/B3LYP/6-311++G^** level at the potential energy minimum. Green: Ground-state spectrum. (b) Black: Experimental spectrum at the delay time of 2 ps,²¹ Red: computational spectrum made from the red and the green curves of (a), shifted by +14.8 eV. The red curve of (a) was scaled by 0.2. The green curve of (a) was scaled by 0.8. FWHM of the Lorentzian convolution function is 0.6 eV.