2007
DOI: 10.1063/1.2749506
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Electronic structure of the benzene dimer cation

Abstract: The benzene and benzene dimer cations are studied using the equation-of-motion coupled-cluster model with single and double substitutions for ionized systems. The ten lowest electronic states of the dimer at t-shaped, sandwich, and displaced sandwich configurations are described and cataloged based on the character of the constituent fragment molecular orbitals. The character of the states, bonding patterns, and important features of the electronic spectrum are explained using qualitative dimer molecular orbit… Show more

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Cited by 66 publications
(135 citation statements)
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“…Electronic states of the dimer cation can be conveniently described in terms of the dimer molecular orbitals -linear combination of fragment molecular orbitals (DMO-LCFMO) approach [29,45]. In this framework we adopt a composite notation of the form (hydrogenbond donor orbital)/(hydrogen-bond acceptor orbital) to describe the dimer molecular orbitals.…”
Section: Resultsmentioning
confidence: 99%
See 1 more Smart Citation
“…Electronic states of the dimer cation can be conveniently described in terms of the dimer molecular orbitals -linear combination of fragment molecular orbitals (DMO-LCFMO) approach [29,45]. In this framework we adopt a composite notation of the form (hydrogenbond donor orbital)/(hydrogen-bond acceptor orbital) to describe the dimer molecular orbitals.…”
Section: Resultsmentioning
confidence: 99%
“…Moreover, EOM-IP-CCSD allows one to compute transition properties required for spectroscopy modeling, e.g., transition dipole moments and Dyson orbitals [45,46]. Using EOM-IP-CCSD, we compute a full-dimensional semi-global PES using an invariant polynomial representation [47] as described below.…”
mentioning
confidence: 99%
“…The electronic structure of this type of dimers can be described in terms of DMO-LCFMO (dimer molecular orbitals -linear combination of fragment molecular orbitals) framework. 37,64 DMO-LCFMO assumes that the dimer MOs are in-phase and out-of-phase combination of the monomer's MOs, and the states shown in Fig. 7 are of this type.…”
Section: E Ies Of Cytosine Monomer and Dimersmentioning
confidence: 99%
“…Same-magnitude shifts of different sign for ionization from bonding/antibonding pairs of orbitals were observed in a variety of stacked dimers. 22,23,37 Thus, the deviation is likely to be due to the stronger perturbation of the orbitals introduced by hydrogen bonding.…”
Section: A Effects Of Dimerizationmentioning
confidence: 99%
“…This method has been successfully applied to describe electronic structure of ionized benzene dimers [31,33], water clusters [34][35][36] and dimers of nucleobases [3-5, 7, 8].…”
Section: A Electronic Structure Calculationsmentioning
confidence: 99%