Abstract
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.
Original language | English |
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Pages (from-to) | 5816-5822 |
Number of pages | 7 |
Journal | Journal of Chemical Physics |
Volume | 115 |
Issue number | 13 |
DOIs | |
Publication status | Published - 1 Oct 2001 |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry