Excited and ionized states of aniline: Symmetry adapted cluster configuration interaction theoretical study
نویسندگان
چکیده
منابع مشابه
Electronic spectra of azaindole and its excited state mixing: A symmetry-adapted cluster configuration interaction study.
Electronic structures of azaindole were studied using symmetry-adapted cluster configuration interaction theory utilizing Dunning's cc-pVTZ basis set augmented with appropriate Rydberg spd functions on carbon and nitrogen atoms. The results obtained in the present study show good agreement with the available experimental values. Importantly, and contrary to previous theoretical studies, the exc...
متن کاملGround and excited states of linked and fused zinc porphyrin dimers: Symmetry adapted cluster „SAC...—configuration interaction „CI... study
The symmetry adapted cluster ~SAC!/SAC-configuration interaction method was applied to calculate the ground and excited states of zinc porphyrin monomers ~without and with phenyl groups, ZnP and ZnPPh, respectively! and meso–meso linked (Zn2PMM) and doubly fused (Zn2PDF) zinc porphyrin dimers. Various features of the absorption spectra are studied, clarified, and assigned theoretically. The cal...
متن کاملEnergy gradient method for the ground , excited , ionized , and ž electron - attached states calculated by the SAC symmetry - adapted / ž / cluster r SAC – CI configuration interaction method
A method for calculating the analytical energy gradient of the ground, excited, ionized, and electron-attached states Ž . Ž . calculated by the SAC symmetry-adapted cluster rSAC–CI configuration interaction method was formulated and implemented. This method adapts to the selection procedure of the linked and unlinked operators in the current SACrSAC–CI code. It was applied to various molecules ...
متن کاملFormulation and implementation of direct algorithm for the symmetry-adapted cluster and symmetry-adapted cluster-configuration interaction method.
We present a new computational algorithm, called direct algorithm, for the symmetry-adapted cluster (SAC) and SAC-configuration interaction (SAC-CI) methodology for the ground, excited, ionized, and electron-attached states. The perturbation-selection technique and the molecular orbital index based direct sigma-vector algorithm were combined efficiently with the use of the sparse nature of the ...
متن کاملExcitation spectra of cation and anion radicals of several unsaturated hydrocarbons: symmetry adapted cluster-configuration interaction theoretical study.
Excitation spectra of cation and anion radicals of unsaturated hydrocarbons, hexatriene(±), octatetraene(±), cyclopentadiene(+), 1,3-cyclohexadiene(+), and naphthalene(±), were studied by the symmetry adapted cluster-configuration interaction (SAC-CI) method. The calculated results reasonably reproduced the experimental spectra observed by one of the authors (T.S.) and gave reasonable assignmen...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2002
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.1487827