Add to ORKGThe semiempirical molecular orbital CNDO/S-CI spectral parameterization has been used to elucidate the lower triplet electronic states of a series of dioxodiazacycloalkanes. The 1³B₂(nₒπ*) and 1³A₂ (nₒπ*) triplet spectroscopic states involve intramolecular charge transfer from the oxygen to the carbon atom of the carbonyl group, which is supported by electron density calculations of these excited states. The solvation energy was incorporated in the calculations.Publicado on line en 2014.Facultad de Ciencias Exacta
The energy difference between singlet and triplet excitons, or ΔEST, is a key magnitude for novel li...
Typescript (photocopy).The electronic states of two classes of highly aromatic molecules were studie...
The performance of the V<SUB>N-1</SUB> potential model at the INDO/2 level of approximation in the c...
The semiempirical molecular orbital CNDO/S-CI spectral parameterization has been used to elucidate t...
The stability of some heterocyclic compounds derived from the condensation of succinic and glutaric ...
The CNDO/S-Cl spectral parametrization has been used to elucidate the lower electronic states of per...
The molecules of diformamide and N-methyl diformamide are analysed using the CNDO-CI method. Several...
CI-calcns. based on an extended CNDO formalism, were used to analyze the low lying excited states of...
International audienceUsing a large panel of theoretical approaches, namely, CC2, CCSD, CCSDR(3), CC...
PART I. A simple variationally-based method for calculating electronic wavefunctions of excited stat...
Author Institution: Department of Chemistry, Osaka City University; Department of Chemistry, Univers...
The lowest-energy singlet (S1) and triplet (T1) excited states of organic conjugated chromophores ar...
Electronic structure calculations at the CASSCF and UB3LYP levels of theory with the aug-cc-pVDZ bas...
Considerable effort has been expended by experimentalists in the last two decades in trying to under...
This thesis deals with theoretical studies of electronic properties of organic conjugated molecules....
The energy difference between singlet and triplet excitons, or ΔEST, is a key magnitude for novel li...
Typescript (photocopy).The electronic states of two classes of highly aromatic molecules were studie...
The performance of the V<SUB>N-1</SUB> potential model at the INDO/2 level of approximation in the c...
The semiempirical molecular orbital CNDO/S-CI spectral parameterization has been used to elucidate t...
The stability of some heterocyclic compounds derived from the condensation of succinic and glutaric ...
The CNDO/S-Cl spectral parametrization has been used to elucidate the lower electronic states of per...
The molecules of diformamide and N-methyl diformamide are analysed using the CNDO-CI method. Several...
CI-calcns. based on an extended CNDO formalism, were used to analyze the low lying excited states of...
International audienceUsing a large panel of theoretical approaches, namely, CC2, CCSD, CCSDR(3), CC...
PART I. A simple variationally-based method for calculating electronic wavefunctions of excited stat...
Author Institution: Department of Chemistry, Osaka City University; Department of Chemistry, Univers...
The lowest-energy singlet (S1) and triplet (T1) excited states of organic conjugated chromophores ar...
Electronic structure calculations at the CASSCF and UB3LYP levels of theory with the aug-cc-pVDZ bas...
Considerable effort has been expended by experimentalists in the last two decades in trying to under...
This thesis deals with theoretical studies of electronic properties of organic conjugated molecules....
The energy difference between singlet and triplet excitons, or ΔEST, is a key magnitude for novel li...
Typescript (photocopy).The electronic states of two classes of highly aromatic molecules were studie...
The performance of the V<SUB>N-1</SUB> potential model at the INDO/2 level of approximation in the c...