The electronic configuration of the electronic ground and low-lying doublet excited states of neutral metal dihalides BrMCl (M = Cu, Ag, Au) has been investigated on the basis of CASSCF/CASPT2 methods taking into account scalar relativistic effects. A preliminary study of the electronic problem in BrAgCl, based on DFT and CASSCF/CASPT2 approaches and using various basis sets, namely relativisti...

The ground-state electronic structures of K3V(ox)3.3H2O, Na3V(ox)3.5H2O, and NaMgAl1-xVx(ox)3.9H2O (0 < x 1Gamma(t2g2) spin-forbidden electronic origins and inelastic neutron scattering measurements of the p...

in this research, structural and electronic properties of zncdn-1ten clusters (n=1-10) have been studied by formalism of density functional theory and using the projector augmented wave within local density approximation. the structural properties (such as bond length/angle and coordination number), electronic and optical properties (such as binding energy, kohn-sham spectrum and partial charge...

Hemoglobin (Hb) is the heme-containing O2 transport protein essential for life in all vertebrates. The resting high-spin (S = 2) ferrous form, deoxy-Hb, combines with triplet O2, forming diamagnetic (S = 0) oxy-Hb. Understanding this electronic structure is the key first step in understanding transition metal-O2 interaction. However, despite intense spectroscopic and theoretical studies, the el...

The low-temperature structure of AC 60 (A=K, Rb) is an ordered array of polymerized C 60 chains, with magnetic properties that suggest a non-metallic ground state. We study the paramagnetic state of this phase using first-principles electronic-structure methods, and examine the magnetic fluctuations around this state using a model Hamiltonian. The electronic and magnetic properties of even this...

The low-temperature structure of AC 60 (A=K, Rb) is an ordered array of polymerized C 60 chains, with magnetic properties that suggest a non-metallic ground state. We study the paramagnetic state of this phase using first-principles electronic-structure methods, and examine the magnetic fluctuations around this state using a model Hamiltonian. The electronic and magnetic properties of even this...

Differential and integrated cross sections for the formation of antihydrogen by the impact of intermediate-energy (20-500 keV) antiprotons on positronium are calculated using the first Born approximation. The calculations are carried out for the formation of antihydrogen in ground and various excited electronic states (n = 1-3) when positronium, the target atom, is in the ground state, and for ...

Complete active space self-consistent field (CASSCF) followed by multi-reference singles+doubles CI (MRSDCI) which included up to 2.3 million configurations are made on eight electronic states of Pd:. All eight states of Pd; were found to exhibit only slight Jahn-Teller distortion from ideal equilateral triangular structures. The ground state of Pdf was found lo be 4Bz with near-equilateral tri...

We present semiempirical AM1 calculations for the ground and excited state of 2-naphthol and some of its cyano derivatives in the gas phase. Following photoexcitation, the Mulliken electron density on the oxygen diminishes slightly for the acid and more conspicuously for the anionic conjugated base. This agrees with the measured solvatochromic parameters for 2-naphthol. In both electronic state...