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Full-Text Articles in Physical Sciences and Mathematics
A Theoretical Investigation Of Charge Transfer In Several Substituted Acridinium Ions, Jason Lappe '00, Robert J. Cave, Marshall D. Newton, I.V. Rostov
A Theoretical Investigation Of Charge Transfer In Several Substituted Acridinium Ions, Jason Lappe '00, Robert J. Cave, Marshall D. Newton, I.V. Rostov
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We present calculations for various properties of the ground and excited states of several arylamine-substituted acridinium ion systems that have been studied experimentally. Using ab initio and semiempirical quantum mechanical methods together with the generalized Mulliken−Hush (GMH) model, we examine the excitation energies, dipole moment shifts, and electronic coupling elements for the vertical charge shift (CSh) processes in these systems. We also examine solvent effects on these properties using a dielectric continuum reaction field model. The results are in generally good agreement with available experimental results and indicate that there is strong electronic coupling in these systems over a wide …
On The Vertical And Adiabatic Excitation Energies Of The 21a(G), State Of Trans-1,3-Butadiene, Jason Lappe '00, Robert J. Cave
On The Vertical And Adiabatic Excitation Energies Of The 21a(G), State Of Trans-1,3-Butadiene, Jason Lappe '00, Robert J. Cave
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The excitation energy to the 21Ag state of trans-1,3-butadiene is examined using a variety of ab initio electronic structure techniques. While analogous states have been shown to be the lowest singlet excited states for all longer polyenes, for butadiene the position of the 21Ag state relative to the HOMO → LUMO excitation (11Bu) has been difficult to establish theoretically. We employ a variety of methods (CASSCF, CASPT2, MRSDCI, QDVPT) to examine both the vertical and adiabatic excitation energies for this state. At the ground-state geometry, the vertical excitation energies …