A methodology is developed for the quantitative identification of the quasi-atomic orbitals that are embedded in a strongly correlated molecular wave function. The wave function is presumed to be generated from configurations in an internal orbital space whose dimension is equal to (or slightly larger) than that of the molecular minimal basis set. The quasi-atomic orbitals are found to have lar...

A new β-diketiminate compound (I) was isolated, and its structure determined by single-crystal X-ray diffraction study. The molecule crystallizes as a salt in the monoclinic system, crystal is stabilized intermolecular N─H···Cl hydrogen bonds. structural energetic properties were examined using HSEH1PBE density functional method with cc-pvdz basis set. optimized represents well experimental str...

Stimulated by the preparation and characterization of the isolated pentagon rule (IPR) violating chlorofullerene: C(60)Cl(8) (Nat. Mater. 2008, 7, 790-794), we have performed a systematic investigation on the structural stabilities, electronic and optical properties of the IPR-violating C(60)X(8) (X = H, F, and Cl) fullerene compounds via density functional theory. The large energy gaps between...

for analyzing of compositions molecular orbitals in this article in order to combination only- xylometazolin-c7 x2 (xy) and c60– xylometozolin-c65-x2 (fxy), first got energies of highest occupied molecular orbital (homo) and lowest unoccupied molecular orbital (lumo) by using nbo analyze in gaussian 03 software. then, occupancy parameter, gap of energy, and δnmax were calculated   by support of...

We argue that the bonding or antibonding character of electronic states a substrate can influence significantly observed scanning tunneling microscopy (STM) spectra. In particular, formed by nonorthogonal orbitals present much stronger extension in vacuum compared to corresponding combinations and are therefore more visible STM experiments. A clear example is provided black phosphorus (BP), whi...

the dispersibility of graphene is modeled as a mathematical function of the molecular structure of solvent represented by simplified molecular input-line entry systems (smiles) together with the graph of atomic orbitals (gao). the gao is molecular graph where atomic orbitals e.g. 1s1, 2p4, 3d7 etc., are vertexes of the graph instead of the chemical elements used as the graph vertexes in the tra...

The particle-particle random phase approximation (pp-RPA) is a promising method for studying charge transfer(CT) excitations. Through a detailed analysis on two-electron deficient systems, we show that the pp-RPA is always able to recover the long-distance asymptotic -1/R trend for CT excitations as a result of the concerted effect between orbital energies and the pp-RPA kernel. We also provide...

Dibenzo[a,e]pentalene derivatives as nonalternant conjugated hydrocarbons are attractive for use ambipolar or n-type semiconductors in field-effect transistors. For organic semiconductors, not only the energy levels of frontier molecular orbitals but also their solid-state packing is crucial good charge transport abilities. The introduction fluorine atoms into can lead to a closer solid state, ...