Basumallick, Suhita Bhattacharya, Sumantra Jana, Irina Vaval, Nayana Pal, Sourav Shape resonance of sulphur dioxide anion excited states using the CAP-CIP-FSMRCCSD method <p>We have studied the shape resonance of excited states of sulphur dioxide (SO<sub>2</sub>) anion by using the correlated independent particle Fock space multi-reference coupled cluster (CAP-CIP-FSMRCCSD) method augmented by complex absorption potential. These resonant states have been trapped experimentally in recent years by electron collision. In particular, we have investigated e<sup>–</sup>-SO<sub>2</sub> scattering and computed the negative-ion resonance states of the <math><msubsup><mrow>SO</mrow><mn>2</mn><mo>−</mo></msubsup></math> anion responsible for the two resonances around 4.45 and 6.56 eV and compared the results with the existing experimental observations. From the computational results using the CAP-CIP-FSMRCCSD method, it has been observed that both the resonances near 4.45 and 6.56 eV result from A<sub>1</sub> symmetries.</p> Shape resonance;coupled cluster;Fock space multireference coupled cluster (FSMRCCSD);complex absorption potential (CAP);CAP augmented correlated independent particle (CAP-CIP-FSMRCCSD) 2020-02-14
    https://tandf.figshare.com/articles/dataset/Shape_resonance_of_sulphur_dioxide_anion_excited_states_using_the_CAP-CIP-FSMRCCSD_method/11854311
10.6084/m9.figshare.11854311.v1