Description of Solvatochromism of Peak Broadening in Absorption Spectra in Solution Using the Reference Interaction Site Model Self-Consistent Fields Spatial Electron Density Distribution.
Autor: | Negishi N; Department of Basic Science, Graduate School of Arts and Sciences, The University of Tokyo, Komaba, Meguro-ku, Tokyo 153-8902, Japan., Yokogawa D; Department of Basic Science, Graduate School of Arts and Sciences, The University of Tokyo, Komaba, Meguro-ku, Tokyo 153-8902, Japan. |
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Jazyk: | angličtina |
Zdroj: | The journal of physical chemistry. B [J Phys Chem B] 2023 Nov 30; Vol. 127 (47), pp. 10142-10150. Date of Electronic Publication: 2023 Nov 15. |
DOI: | 10.1021/acs.jpcb.3c05013 |
Abstrakt: | We quantified and subsequently analyzed bandwidth of ultraviolet and visible photoabsorption spectral lines in solution by applying time-dependent first-order perturbation theory using the Born-Oppenheimer adiabatic potential calculated using the multistate extended-multi-configurational quasi-degenerated second-order perturbation theory (MS-XMCQDPT2) coupled with the reference interaction site model self-consistent field spatial electron density distribution (RISM-SCF-cSED). The proposed method was implemented for 2-thiocytosine in solution, and solvatochromism of the bandwidth of the π |
Databáze: | MEDLINE |
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