scholarly journals A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics

2019 ◽  
Vol 150 (10) ◽  
pp. 104103 ◽  
Author(s):  
Soumen Ghosh ◽  
Jason C. Asher ◽  
Laura Gagliardi ◽  
Christopher J. Cramer ◽  
Niranjan Govind
Keyword(s):  
Excited State ◽  
Real Time ◽  
Absorption Spectra ◽  
Excited State Absorption ◽  
Wave Functions ◽  
Effective Hamiltonian ◽  
Time Dynamics ◽  
State Wave

Excited state absorption spectra and intersystem crossing kinetics in the naphthaldehydes

1984 ◽  
Vol 80 (7) ◽  
pp. 3179-3184 ◽  
Author(s):  
David W. Boldridge ◽  
Brian L. Justus ◽  
Gary W. Scott
Keyword(s):  
Excited State ◽  
Absorption Spectra ◽  
Excited State Absorption ◽  
Intersystem Crossing

Excited state wave functions

1972 ◽  
Vol 24 (1) ◽  
pp. 111-116 ◽  
Author(s):  
A. C. Brett ◽  
T. W. Dingle
Keyword(s):  
Excited State ◽  
Wave Functions ◽  
State Wave

scholarly journals Excited State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods

2020 ◽  
Author(s):  
Daniil Fedotov ◽  
Alexander C. Paul ◽  
Paolo Posocco ◽  
Fabrizio Santoro ◽  
Marco Garavelli ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Gas Phase ◽  
Absorption Spectra ◽  
Potential Energy Surfaces ◽  
Transient Absorption ◽  
Computational Study ◽  
Excited State Absorption ◽  
High Energy ◽  
Electronic Structure Methods

We present a computational study of the one-photon and excited-state absorption from the two lowest-energy excited states of uracil in the gas phase: an n?pi* dark state<br>(1n) and the lowest-energy bright ??? pi-pi* state (1?pi). The predictions of six di?fferent linear response electronic structure methods, namely TD-CAM-B3LYP, EOM-CCSD,<br>EOM-CC3, ADC(2), ADC(2)-x and ADC(3) are critically compared. In general, the spectral shapes predicted by TD-CAM-B3LYP, EOM-CCSD, EOM-CC3 and ADC(3) are fairly similar, though the quality of TD-CAM-B3LYP slightly deteriorates in the high energy region. Computing the spectra at some key structures on the di?fferent potential energy surfaces (PES), i.e. the Franck-Condon point, the 1n minimum,<br>and structures representative of di?fferent regions of the 1? PES, we obtain important insights into the shift of the excited-state absorption spectra, following the motion of the<br>wavepacket on the excited state PES. Though 1pi ? has larger excited-state absorption than 1n, some spectral regions are dominated by these latter signals. Aside from its<br>methodological interest, we thus obtain interesting indications to interpret transient absorption spectra to disentangle the photoactivated dynamics of nucleobases.

scholarly journals Excited State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods

2020 ◽  
Author(s):  
Daniil Fedotov ◽  
Alexander C. Paul ◽  
Paolo Posocco ◽  
Fabrizio Santoro ◽  
Marco Garavelli ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Gas Phase ◽  
Absorption Spectra ◽  
Potential Energy Surfaces ◽  
Transient Absorption ◽  
Computational Study ◽  
Excited State Absorption ◽  
High Energy ◽  
Electronic Structure Methods

We present a computational study of the one-photon and excited-state absorption from the two lowest-energy excited states of uracil in the gas phase: an n?pi* dark state<br>(1n) and the lowest-energy bright ??? pi-pi* state (1?pi). The predictions of six di?fferent linear response electronic structure methods, namely TD-CAM-B3LYP, EOM-CCSD,<br>EOM-CC3, ADC(2), ADC(2)-x and ADC(3) are critically compared. In general, the spectral shapes predicted by TD-CAM-B3LYP, EOM-CCSD, EOM-CC3 and ADC(3) are fairly similar, though the quality of TD-CAM-B3LYP slightly deteriorates in the high energy region. Computing the spectra at some key structures on the di?fferent potential energy surfaces (PES), i.e. the Franck-Condon point, the 1n minimum,<br>and structures representative of di?fferent regions of the 1? PES, we obtain important insights into the shift of the excited-state absorption spectra, following the motion of the<br>wavepacket on the excited state PES. Though 1pi ? has larger excited-state absorption than 1n, some spectral regions are dominated by these latter signals. Aside from its<br>methodological interest, we thus obtain interesting indications to interpret transient absorption spectra to disentangle the photoactivated dynamics of nucleobases.

Sign in / Sign up

Export Citation Format

Share Document