Electronic states of the c is - and trans - H3ONO molecules: a CASPT2 study
Titel:
Electronic states of the c is - and trans - H3ONO molecules: a CASPT2 study
Auteur:
Yu, S. -Y. Zhang, C. -G. Huang, M. -B.
Verschenen in:
Molecular physics
Paginering:
Jaargang 105 (2007) nr. 23-24 pagina's 2977-2986
Jaar:
2007-12
Inhoud:
The CASPT2 calculations for the S0, T1, S1, T2, and S2 states of the cis- and trans-CH3ONO molecules predict the energy levels and geometries of the cis- and trans-isomers in the different states. The CASPT2 adiabatic (T0) and vertical (Tv) excitation energies are in good agreement with available experimental data (for the S1 cis- and trans-isomers). The CH3O-NO dissociation potential energy curves were calculated at the CASPT2//CASSCF level, and the CASPT2 calculations were performed for the transition states along the T1, S1, and T2 dissociation paths. For the repulsive S2 state the calculations predict the Tv values larger than 5.4 eV and dissociation products of CH3O (12A'') + NO (X2Π).