Following preliminary work on the spectral simulations of Ã→X̃ CF2single vibronic level (SVL) emissions, the harmonic oscillator model was replaced with an anharmonic model. Simulated spectra which include anharmonicity were obtained. Furthermore, it was observed that the CASSCF/MRCI/aug-cc-pVQZ(no g) and RCCSD(T)/aug-cc-pVQZ PEFs employed in the calculations are also of a higher level than the MP2/6-33+G(2df) and CASSCF/6-31G* calculations.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry