Using Hartree-Fock Su-Sheriffer-Heeger (HF-SSH) model, we have studied the dependence of the energies of the ground (magnetic triplet state) and the first exited (nonmagnetic singlet state) states of the size-2 trigonal zigzag graphene nanoflake (size-2 NF) on the intensity of an external in plane static electric field at zero temperature. We identify a transition from the magnetic triplet stat...

Copper nitrenes are of interest as intermediates in the catalytic aziridination of olefins and the amination of C-H bonds. However, despite advances in the isolation and study of late-transition-metal multiply bonded complexes, a bona fide structurally characterized example of a terminal copper nitrene has, to our knowledge, not been reported. In anticipation of such a report, terminal copper n...

The low-lying electronic states of AlP, GaP, InP, and GaAs have been probed using anion photoelectron spectroscopy and zero electronic kinetic energy spectroscopy. We observe transitions from the anion S and low-lying P states to the triplet (S and P states! and singlet (P , S, and D states! manifolds of the neutral species. The spectra of the triplet manifolds are particularly complex, with ov...

Computations have been performed for the singlet and triplet electronic states of varying orientations of naphthalene dimer. The dependence of exciton splitting upon orientation and intermonomer distance was explored. Splittings of triplet states are seen to be nontrivial at typical bonding distances, commensurate with the splittings of weakly allowed singlet states. Charge-transfer interaction...

In this study, electronic structures of ground state of pure vanadium sub-nano clusters, Vn (n=2-5), and their interactions with small ligands for example CO and triplet O2 molecules are investigated by using density functional theory (DFT) calibration at the mPWPW91/QZVP level of theory. The favorable orientations of these ligands in interaction with pure vanadium sub-nano clusters were determ...

Using pulse radiolysis and triplet energy transfer has enabled us to measure the triplet energies in a broad range of different pi-conjugated polymers. In all cases we find that the 1 (3)B(u) is of order 0.6 to 1 eV below the 1 (1)B(u), indicative of localized triplet states with strong electron-electron correlation. We also observe that the 1 (1)A(g)-1 (3)B(u) gap decreases linearly as the 1 (...

In this paper, we study the electronic properties of a concentric triple quantum ring using exact diagonalization technique. The energy spectra and magnetization for a single electron and two electrons, in the presence of an applied magnetic field, are calculated and discussed. It is shown that, for two-interacting electrons, the period of Aharonov-Bohm oscillations decreases to the half of tha...

The extended SSH model and Bogoliubov-de Gennes(BdeG) formalism are applied to investigate the electronic properties and stable lattice configurations of C36. We focus the problem on the molecule’s unusual D6h symmetry. The electronic part of the Hamiltonian without Coulomb interaction is solved analytically. We find that the gap between HOMO and LUMO is small due to the long distance hopping b...

A large solvent polarity effect on the rate of singlet to triplet intersystem crossing (ksT) has been observed in the carbenes, diphenylcarbene (DPC) and dicycloheptadienylidene (DCHD)it is found that both ksT and the energy splitting (A&T) separtaing the singlet and triplet states decrease as the solvent polarity increases for the aromatic carbenes. This “inverse” gap effect, i.e. the time for...

The hydrated dielectron is composed of two excess electrons dissolved in liquid water that occupy a single cavity; in both its singlet and triplet spin states there is a significant exchange interaction so the two electrons cannot be considered to be independent. In this paper and the following paper,we present the results of mixed quantum/classical molecular dynamics simulations of the nonadia...