The charge shift in the excited virtual state of pyrimidine during the nonresonant Raman process at 632.8 nm: the bond polarizability study

The bond polarizabilities of pyrimidine are elucidated from the Raman intensities excited at 632.8 nm by an algorithm proposed by Wu et al. B. Tian, G. Wu, G. Liu, J. Chem. Phys. 87 (1987) 7300]. The contrast between the bond polarizabilities and the bond electronic densities by RHF/6-31G* calculation shows that, in the excited virtual state, the electrons of the C-N bond which is connected to the C-C bond tend to spread to the most spacious C-H bond, its adjacent C-N bond and possibly, the C-C bond in this nonresonant process.