화학공학소재연구정보센터
Chemical Physics Letters, Vol.323, No.1-2, 7-13, 2000
On the R2PI spectrum of AgNH3: a theoretical study of the quasidegeneracy of the first excited states
The electronic ground state and the three first excited states of AgNH3 have been investigated theoretically. At the ab initio CASPT2 level, there isa quasi-degeneracy of the C-3v minima of the (2)A(1) and E-2 excited states (D-e = 1.38 and 1.40 eV, respectively). While the E-2 state displays a clear Ag(5p(pi)) + NH3 character, the nature of the (2)A(1) is more subtle, with both charge transfer and Rydberg characters. Semi-empirical introduction of the spin-orbit coupling enables the interpretation of a few features of the intricated R2PI spectrum.