2010
DOI: 10.1021/jp102321c
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CASSCF/CASPT2 Calculation of the Low-Lying Electronic States of the CH3Se Neutral Radical and Its Cation

Abstract: Electronic states of the CH(3)Se and its cation CH(3)Se(+) have been studied using the complete active space self-consistent field (CASSCF) and multiconfiguration second-order perturbation theory (CASPT2) methods in conjunction with the ANO-RCC(TZP) basis set. To investigate the Jahn-Teller effect on the CH(3)Se radical, C(s) symmetry was used for CH(3)Se in calculations. The results show that the Jahn-Teller effect is very small (69 cm(-1)) and the 1(2)A' state is slightly more stable than the 1(2)A'' state (… Show more

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Cited by 10 publications
(5 citation statements)
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“…For locating the transition states, the normal TS technique, based on the Berny-algorithm are employed. Dynamic correlation treatments on top of the CASSCF-optimized geometries have been introduced through single point studies at the CASMP2 level using Gaussian 09 and at the CASPT2 level using MOLPRO programs . Our CASSCF calculations include use of three different active space sizes, (4, 4), (6, 6), and (12, 12).…”
Section: Methodsmentioning
confidence: 99%
“…For locating the transition states, the normal TS technique, based on the Berny-algorithm are employed. Dynamic correlation treatments on top of the CASSCF-optimized geometries have been introduced through single point studies at the CASMP2 level using Gaussian 09 and at the CASPT2 level using MOLPRO programs . Our CASSCF calculations include use of three different active space sizes, (4, 4), (6, 6), and (12, 12).…”
Section: Methodsmentioning
confidence: 99%
“…It must be mentioned here that some prior knowledge of the system under photochemical investigation always helps to choose an accurate minimal active space by eliminating the less important orbitals from the calculations for that particular reaction. Dynamic correlation effect (CASPT2) has been included through single point calculations on top of the CASSCF/6-31G* optimized geometries in the Molpro program . The transition states have been located using the normal TS technique based on the Berny-algorithm .…”
Section: Computational Detailsmentioning
confidence: 99%
“…This value is less than 1.861 ± 0.004 eV from the photodetachment spectra experiment and a determination by the photoelectron spectrum. 22,23,36 Compared to the homologous CH 3 Se radical, 39 the electronic configuration is similar, and the HOMO is in a′ expression in the C s point group (E expression in C 3v point group) for the CH 3 S radical. The lowest four electronic states are in the symmetry of 2 A′ < 2 A″ < 2 A′ < 2 A″, which is consistent with that of CH 3 Se.…”
Section: ■ Results and Discussionmentioning
confidence: 99%