Matches in SemOpenAlex for { <https://semopenalex.org/work/W2896391414> ?p ?o ?g. }
- W2896391414 endingPage "1989" @default.
- W2896391414 startingPage "1979" @default.
- W2896391414 abstract "On the example of an aggregate of two perylenebisimide (PBI) molecules the character of the lowest excited electronic states in terms of charge transfer (CT) and Frenkel exciton (FE) configurations is investigated as a function of the intermolecular arrangement. A minimal model Hamiltonian based on two FE and two CT configurations at the frontier-orbitals CIS (FOCIS) level is shown to represent a simple and comprehensible approach providing insight into the physical significance of the model Hamiltonian matrix elements. The recently introduced analysis and diabatization procedure (Liu et al., J. Chem. Phys. 2015, 143, 084106 ) method is used to extract the energies of the configurations and their interactions (the model Hamiltonian parameters) also from the accurate CC2 approach. An analysis in terms of diabatic energy profiles and their interactions shows that the FOCIS parameters give a qualitatively correct description of the adiabatic excited state energy profiles. Comparison with CC2 reveals, however, the presence of avoided crossings at FOCIS level, associated with a large character change (CT/FE) of the excited states as a function of the aggregate structure, which represents the major drawback of FOCIS results. We show that proper amendment of the FOCIS-derived parameters allows to accurately represent the potential energy surfaces and crossings of the excited dimer states as a function of the aggregate structure. © 2018 Wiley Periodicals, Inc." @default.
- W2896391414 created "2018-10-26" @default.
- W2896391414 creator A5032459548 @default.
- W2896391414 creator A5035197123 @default.
- W2896391414 creator A5037456696 @default.
- W2896391414 creator A5039404749 @default.
- W2896391414 creator A5047296162 @default.
- W2896391414 creator A5076979895 @default.
- W2896391414 date "2018-09-15" @default.
- W2896391414 modified "2023-09-24" @default.
- W2896391414 title "A model hamiltonian tuned toward high level <i>ab initio</i> calculations to describe the character of excitonic states in perylenebisimide aggregates" @default.
- W2896391414 cites W1626387493 @default.
- W2896391414 cites W1881885692 @default.
- W2896391414 cites W1964835060 @default.
- W2896391414 cites W1967745450 @default.
- W2896391414 cites W1969597694 @default.
- W2896391414 cites W1970652795 @default.
- W2896391414 cites W1974344110 @default.
- W2896391414 cites W1975155744 @default.
- W2896391414 cites W1975832170 @default.
- W2896391414 cites W1977625803 @default.
- W2896391414 cites W1980197072 @default.
- W2896391414 cites W1980677455 @default.
- W2896391414 cites W1983149290 @default.
- W2896391414 cites W1985841253 @default.
- W2896391414 cites W1986989600 @default.
- W2896391414 cites W1990527290 @default.
- W2896391414 cites W1993397862 @default.
- W2896391414 cites W1996359025 @default.
- W2896391414 cites W1999233941 @default.
- W2896391414 cites W1999351161 @default.
- W2896391414 cites W1999566867 @default.
- W2896391414 cites W2000183292 @default.
- W2896391414 cites W2000189460 @default.
- W2896391414 cites W2001154320 @default.
- W2896391414 cites W2001904072 @default.
- W2896391414 cites W2005885639 @default.
- W2896391414 cites W2006442889 @default.
- W2896391414 cites W2006947798 @default.
- W2896391414 cites W2007064333 @default.
- W2896391414 cites W2012509395 @default.
- W2896391414 cites W2012773107 @default.
- W2896391414 cites W2016088184 @default.
- W2896391414 cites W2022914117 @default.
- W2896391414 cites W2024954708 @default.
- W2896391414 cites W2028368491 @default.
- W2896391414 cites W2030106935 @default.
- W2896391414 cites W2032246400 @default.
- W2896391414 cites W2034078366 @default.
- W2896391414 cites W2035061119 @default.
- W2896391414 cites W2035482057 @default.
- W2896391414 cites W2035942888 @default.
- W2896391414 cites W2036284446 @default.
- W2896391414 cites W2042620722 @default.
- W2896391414 cites W2044499532 @default.
- W2896391414 cites W2044578607 @default.
- W2896391414 cites W2046931486 @default.
- W2896391414 cites W2050329871 @default.
- W2896391414 cites W2050929241 @default.
- W2896391414 cites W2051402367 @default.
- W2896391414 cites W2053616731 @default.
- W2896391414 cites W2056701954 @default.
- W2896391414 cites W2058210956 @default.
- W2896391414 cites W2063241801 @default.
- W2896391414 cites W2064289582 @default.
- W2896391414 cites W2067378215 @default.
- W2896391414 cites W2078146328 @default.
- W2896391414 cites W2080243490 @default.
- W2896391414 cites W2081232414 @default.
- W2896391414 cites W2082037815 @default.
- W2896391414 cites W2083813899 @default.
- W2896391414 cites W2085176537 @default.
- W2896391414 cites W2091305128 @default.
- W2896391414 cites W2097552134 @default.
- W2896391414 cites W2102941268 @default.
- W2896391414 cites W2105868336 @default.
- W2896391414 cites W2109380714 @default.
- W2896391414 cites W2140002597 @default.
- W2896391414 cites W2140886269 @default.
- W2896391414 cites W2141517543 @default.
- W2896391414 cites W2164340598 @default.
- W2896391414 cites W2302398349 @default.
- W2896391414 cites W2312282347 @default.
- W2896391414 cites W2312369104 @default.
- W2896391414 cites W2314564962 @default.
- W2896391414 cites W2322507316 @default.
- W2896391414 cites W2324629656 @default.
- W2896391414 cites W2327369488 @default.
- W2896391414 cites W2327427473 @default.
- W2896391414 cites W2328106699 @default.
- W2896391414 cites W2334624047 @default.
- W2896391414 cites W2412751807 @default.
- W2896391414 cites W2508845168 @default.
- W2896391414 cites W2513756861 @default.
- W2896391414 cites W2530215903 @default.
- W2896391414 cites W2560839872 @default.
- W2896391414 cites W2584403299 @default.
- W2896391414 cites W2611937283 @default.