ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Potential-energy functions of the three lowest singlet states of pyrazine have been computed on the self-consistent field, second-order Møller–Plesset (SCF/MP2) level as a function of ab initio determined ground-state normal coordinates. The electronic-structure calculations confirm the existence of a conical intersection of the S1(nπ*) and S2(ππ*) surfaces near the minimum of the latter surface. A vibronic-coupling model involving four spectroscopically active vibrational modes is constructed on the basis of the ab initio data. Absorption, resonance-Raman, fluorescence, and femtosecond time-resolved pump–probe spectra are computed for this model using previously developed methods. The results are compared with experimental data where available.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.462715
