Computational simulation and interpretation of the low-lying excited electronic states and electronic spectrum of thioanisole
Three singlet states, namely a closed-shell ground state and two excited states with (1)ππ* and (1)nσ* character, have been suggested to be responsible for the radiationless decay or photochemical reaction of photoexcited thioanisole. The correct interpretation of the electronic spectrum is critical...
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Published in | Physical chemistry chemical physics : PCCP Vol. 17; no. 31; pp. 20093 - 20099 |
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Main Authors | , , |
Format | Journal Article |
Language | English |
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England
Royal Society of Chemistry
21.08.2015
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Abstract | Three singlet states, namely a closed-shell ground state and two excited states with (1)ππ* and (1)nσ* character, have been suggested to be responsible for the radiationless decay or photochemical reaction of photoexcited thioanisole. The correct interpretation of the electronic spectrum is critical for understanding the character of these low-lying excited states, but the experimental spectrum is yet to be fully interpreted. In the work reported here, we investigated the nature of those three states and a fourth singlet state of thioanisole using electronic structure calculations by multireference perturbation theory, by completely-renormalized equation-of-motion coupled cluster theory with single and double excitations and noniterative inclusion of connected triples (CR-EOM-CCSD(T)), and by linear-response time-dependent density functional theory (TDDFT). We clarified the assignment of the electronic spectrum by simulating it using a normal-mode sampling approach combined with TDDFT in the Tamm-Dancoff approximation (TDA). The understanding of the electronic states and of the accuracy of the electronic structure methods lays the foundation of our future work of constructing potential energy surfaces. |
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AbstractList | Three singlet states, namely a closed-shell ground state and two excited states with (1)ππ* and (1)nσ* character, have been suggested to be responsible for the radiationless decay or photochemical reaction of photoexcited thioanisole. The correct interpretation of the electronic spectrum is critical for understanding the character of these low-lying excited states, but the experimental spectrum is yet to be fully interpreted. In the work reported here, we investigated the nature of those three states and a fourth singlet state of thioanisole using electronic structure calculations by multireference perturbation theory, by completely-renormalized equation-of-motion coupled cluster theory with single and double excitations and noniterative inclusion of connected triples (CR-EOM-CCSD(T)), and by linear-response time-dependent density functional theory (TDDFT). We clarified the assignment of the electronic spectrum by simulating it using a normal-mode sampling approach combined with TDDFT in the Tamm-Dancoff approximation (TDA). The understanding of the electronic states and of the accuracy of the electronic structure methods lays the foundation of our future work of constructing potential energy surfaces. Three singlet states, namely a closed-shell ground state and two excited states with super(1) pi pi * and super(1)n sigma * character, have been suggested to be responsible for the radiationless decay or photochemical reaction of photoexcited thioanisole. The correct interpretation of the electronic spectrum is critical for understanding the character of these low-lying excited states, but the experimental spectrum is yet to be fully interpreted. In the work reported here, we investigated the nature of those three states and a fourth singlet state of thioanisole using electronic structure calculations by multireference perturbation theory, by completely-renormalized equation-of-motion coupled cluster theory with single and double excitations and noniterative inclusion of connected triples (CR-EOM-CCSD(T)), and by linear-response time-dependent density functional theory (TDDFT). We clarified the assignment of the electronic spectrum by simulating it using a normal-mode sampling approach combined with TDDFT in the Tamm-Dancoff approximation (TDA). The understanding of the electronic states and of the accuracy of the electronic structure methods lays the foundation of our future work of constructing potential energy surfaces. Three singlet states, namely a closed-shell ground state and two excited states with 1 ππ* and 1 nσ* character, have been suggested to be responsible for the radiationless decay or photochemical reaction of photoexcited thioanisole. The correct interpretation of the electronic spectrum is critical for understanding the character of these low-lying excited states, but the experimental spectrum is yet to be fully interpreted. In the work reported here, we investigated the nature of those three states and a fourth singlet state of thioanisole using electronic structure calculations by multireference perturbation theory, by completely-renormalized equation-of-motion coupled cluster theory with single and double excitations and noniterative inclusion of connected triples (CR-EOM-CCSD(T)), and by linear-response time-dependent density functional theory (TDDFT). We clarified the assignment of the electronic spectrum by simulating it using a normal-mode sampling approach combined with TDDFT in the Tamm–Dancoff approximation (TDA). The understanding of the electronic states and of the accuracy of the electronic structure methods lays the foundation of our future work of constructing potential energy surfaces. Three singlet states, namely a closed-shell ground state and two excited states with 1ππ* and 1nσ* character, have been suggested to be responsible for the radiationless decay or photochemical reaction of photoexcited thioanisole. The correct interpretation of the electronic spectrum is critical for understanding the character of these low-lying excited states, but the experimental spectrum is yet to be fully interpreted. In the work reported here, we investigated the nature of those three states and a fourth singlet state of thioanisole using electronic structure calculations by multireference perturbation theory, by completely-renormalized equation-of-motion coupled cluster theory with single and double excitations and noniterative inclusion of connected triples (CR-EOM-CCSD(T)), and by linear-response time-dependent density functional theory (TDDFT). We clarified the assignment of the electronic spectrum by simulating it using a normal-mode sampling approach combined with TDDFT in the Tamm–Dancoff approximation (TDA). The understanding of the electronic states and of the accuracy of the electronic structure methods lays the foundation of our future work of constructing potential energy surfaces. |
Author | Xu, Xuefei Truhlar, Donald G Li, Shaohong L |
Author_xml | – sequence: 1 givenname: Shaohong L surname: Li fullname: Li, Shaohong L email: truhlar@umn.edu organization: Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA. truhlar@umn.edu – sequence: 2 givenname: Xuefei surname: Xu fullname: Xu, Xuefei – sequence: 3 givenname: Donald G surname: Truhlar fullname: Truhlar, Donald G |
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Snippet | Three singlet states, namely a closed-shell ground state and two excited states with (1)ππ* and (1)nσ* character, have been suggested to be responsible for the... Three singlet states, namely a closed-shell ground state and two excited states with 1 ππ* and 1 nσ* character, have been suggested to be responsible for the... Three singlet states, namely a closed-shell ground state and two excited states with super(1) pi pi * and super(1)n sigma * character, have been suggested to... Three singlet states, namely a closed-shell ground state and two excited states with 1ππ* and 1nσ* character, have been suggested to be responsible for the... |
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SubjectTerms | ATOMIC AND MOLECULAR PHYSICS Chromium Computer simulation Electron states Electronic structure Electronics Excitation Excitation spectra Mathematical analysis |
Title | Computational simulation and interpretation of the low-lying excited electronic states and electronic spectrum of thioanisole |
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