التفاصيل البيبلوغرافية
| العنوان: |
XMS-CASPT2//XMS-CASPT2 and XMS-CASPT2//CASSCF at comparison: The impact of dynamic correlation in the excited state optimization of nitronaphthalene. |
| المؤلفون: |
Giussani, Angelo, Segarra-Martí, Javier |
| المصدر: |
Journal of Chemical Physics; 7/7/2024, Vol. 161 Issue 1, p1-7, 7p |
| مصطلحات موضوعية: |
EXCITED states, SELF-consistent field theory, GROUP 15 elements, AROMATIC compounds |
| مستخلص: |
Here, analytical extended multi-state complete active space second-order perturbation method (XMS-CASPT2) gradients are used to rationalize the decreasing triplet quantum yield trend in 2-nitronaphthalene, 1-nitronaphthalene, and 2-methyl-1-nitronaphthalene, a series of nitro-substituted aromatic compounds. Comparison with the XMS-CASPT2//CASSCF (where CASSCF stands for complete active space self-consistent field method) results highlights the importance of dynamic correlation in geometry optimization and challenges the validity of an XMS-CASPT2//CASSCF approach: XMS-CASPT2 S1 minima leads to planar structures, while CASSCF optimizations trigger a pyramidalization of the nitro group. The XMS-CASPT2 results correlate the reported decreasing triplet quantum yield trend in these species to a decrease in S1 to T2 population transfer and an increase in S1–S0 decay, while no such correlation is observed when using XMS-CASPT2//CASSCF data. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
Complementary Index |
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