![sf2 geometry sf2 geometry](https://s3.studylib.net/store/data/008341581_1-9380d079cb1b047a2623199bb4a2968f.png)
![sf2 geometry sf2 geometry](http://users.stlcc.edu/gkrishnan/vspr6.gif)
The agreement between the simulated and observed first bands in the He I photoelectron spectrum reported by de Leeuw et al. Calculated FC factors with allowance for Duschinsky rotation and anharmonicity were used to simulate the first four photoelectron bands of SF2. Anharmonic vibrational wave functions of these neutral and cationic states of SF2, and Franck-Condon (FC) factors of the lowest four one-electron allowed neutral photoionizations were computed employing the RCCSD(T) PEFs. RCCSD(T) potential energy functions (PEFs) were calculated for the (approximate)X(1)A(1) state of SF2 and the low-lying states of SF2(+) listed above employing the aug-cc-pV(5+d)Z and aug-cc-pV5Z basis sets for S and F, respectively.
![sf2 geometry sf2 geometry](http://scotdir.com/wp-content/uploads/2016/1/determining-the-hybridization-and-geometry-of_1.jpg)
Effects of core electron (S 2s(2)2p(6) and F 1s(2) electrons) correlation and basis set extension to the complete basis set limit on the computed minimum-energy geometries and relative electronic energies (adiabatic and vertical ionization energies) were investigated.
#SF2 GEOMETRY PLUS#
Geometry optimization calculations were carried out on the (approximate)X(1)A(1) state of SF2 and the (approximate)X(2)B(1), (approximate)A(2)A(1), (approximate)B(2)B(2), (approximate)C(2)B(2), (approximate)D(2)A(1), and (approximate)E(2)A(2) states of SF2(+) employing the restricted-spin coupled-cluster single-double plus perturbative triple excitation method and basis sets of up to the augmented correlation-consistent polarized quintuple-zeta quality.