Hirshfeld density partitioning technique: a first application to the transition metal compounds, HScO, TiO, VO.

We apply a variant of the Hirshfeld density partitioning technique, HI, to calculate the atomic charges and decompose the dipole moments into the part due to the charges and the induced dipoles developed on each atom for three different transition metal (TM) containing molecules. Additionally, the α and β spin densities are treated separately developing a new variant (spin-adapted HI) of the fractional occupation HI version proposed recently. We also study the dependence of HI charges on the atomic state of the TM employed in the promolecule.

Ground and excited states of vanadium hydroxide isomers and their cations, VOH(0,+) and HVO(0,+).

Employing correlation consistent basis sets of quadruple-zeta quality and applying both multireference configuration interaction and single-reference coupled cluster methodologies, we studied the electronic and geometrical structure of the [V,O,H](0,+) species. The electronic structure of HVO(0,+) is explained by considering a hydrogen atom approaching VO(0,+), while VOH(0,+) molecules are viewed in terms of the interaction of V(+,2+) with OH(-). The potential energy curves for H-VO(0,+) and V(0,+)-OH have been constructed as functions of the distance between the interacting subunits, and the potential energy curves have also been determined as functions of the H-V-O angle.

Ab initio investigation of titanium hydroxide isomers and their cations, TiOH(0,+) and HTiO(0,+).

We studied the electronic and geometrical structure of the [Ti, O, H](0,+) species, using large basis sets and both single-reference coupled cluster and multireference configuration interaction methodologies. The electronic structure of HTiO(0,+) is interpreted qualitatively in terms of a hydrogen atom bonding to TiO(0,+), while the structure of TiOH(0,+) is interpreted in terms of Ti(+,2+) bonding to OH(-). Potential energy profiles are reported as functions of the Ti-OH and H-TiO bond lengths, and of the H-Ti-O angle.

A Hirshfeld-I interpretation of the charge distribution, dipole and quadrupole moments of the halogenated acetylenes FCCH, ClCCH, BrCCH, and ICCH.

We report the dipole and quadrupole moments of the halogenated acetylenes calculated using large basis sets and the SCF, DFT(B3LYP), and CCSD methods, and we analyze the charge density using the Hirshfeld and Hirshfeld-I techniques. The atomic charges, dipoles, and quadrupoles resulting from the Hirshfeld-I analysis are used to interpret the unusually small molecular dipole moments in the sequence as well as the molecular quadrupole moments. The very small dipoles obtain for two reasons.

A Hirshfeld interpretation of the charge, spin distribution, and polarity of the dipole moment of the open shell (3Sigma-) nitrogen halides: NF, NCl, and NBr.

We calculated the dipole moment function for the ground (3)Sigma(-)(m(S) = +1) state of the open shell molecules, NF, NCl, and NBr, and analyzed it in terms of the charge and spin distribution and the induced atomic dipoles using the Hirshfeld partitioning of the electron density. The smallest dipole moment (0.026ea(0)) obtains with NF, in which the atoms have the largest difference in electronegativity, while the dipole moments in NCl and NBr are 0.

Dipole and quadrupole moment functions of the hydrogen halides HF, HCl, HBr, and HI: a Hirshfeld interpretation.

The dipole and quadrupole moment functions of the hydrogen halides are calculated using a large polarized basis and correlated wavefunctions and compared to experiment and previous calculations. These functions are analyzed in terms of local moments constructed using the Hirshfeld method. The dipole moment is the sum of the functions q(H)R+mu(H) and mu(X) with q(H) being the charge on the hydrogen atom, R the internuclear separation, mu(H) and mu(X) the atomic dipoles on the hydrogen and halogen atoms.

Hypertension and hyperlipidemia management in patients treated at community health centers.

OBJECTIVE: Community health centers (HCs) provide care for millions of medically underserved Americans with disproportionate burdens of hypertension and hyperlipidemia. For both conditions, treatment guidelines recently became more stringent and quality improvement (QI) efforts have intensified. We assessed hypertension and hyperlipidemia management in HCs during this time of guideline revision and increased QI efforts.

Relationship between the charge distribution and dipole moment functions of CO and the related molecules CS, SiO, and SiS.

The dipole moment functions of the titled molecules are written as the sum of a charge and induced atomic dipole contribution and the distance dependence interpreted in terms of these components. These two contributions have opposite signs over a large range of internuclear distances, and when they have equal magnitudes, the dipole moment vanishes. This happens with CO near the equilibrium bond length and is responsible for its small dipole moment.

On the representation of molecular quadrupole moments in terms of atomic moments.

The magnitude and algebraic sign of the molecular quadrupole moments of the homonuclear diatomic molecules N2, O2, F2, P2, S2 and Cl2 are analyzed by expressing them as a sum of the quadrupole moments of the free atoms and an induced molecular quadrupole due to bond formation. This induced molecular quadrupole is further analyzed in terms of in situ atomic dipole and quadrupole moments constructed following the electron partitioning method suggested by Hirshfeld. These in situ moments are interpreted in terms of the sigma and pi character of the chemical bonds and are compared with those predicted by the DMA method of Stone (The Theory of Intermolecular Forces; Clarendon: Oxford, 1996).

Providers' assessment of barriers to effective management of hypertension and hyperlipidemia in community health centers.

We explored 251 providers' (47% licensed practical nurses, 27% registered nurses, 10% physicians, 10% physician assistants, 6% other) perceptions of barriers to effective management of hypertension and hyperlipidemia from 72 Midwest community health centers (CHCs). Optimal care for these diseases is difficult in any setting; little is known about the specific barriers CHCs face. Community health centers often have a multidisciplinary team that participates in patient care.

Investigation of transition metal-imido bonding in M(NBut)2(dpma).

A complete series down group 6 of the formula M(NBu(t))(2)(dpma) has been synthesized, where dpma is N,N-di(pyrrolyl-alpha-methyl)-N-methylamine. A fourth complex, Mo(NAr)(2)(dpma) (4), was also prepared, where Ar is 2,6-diisopropylphenyl. All four of these complexes display geometries in the solid state best described as square pyramidal with one imido ligand occupying the axial position and the other an equatorial site.

Improving diabetes care in midwest community health centers with the health disparities collaborative.

Objective: To evaluate the Diabetes Health Disparities Collaborative, an initiative by the Bureau of Primary Health Care to reduce health disparities and improve the quality of diabetes care in community health centers.

Research Design And Methods: One year before- after trial. Beginning in 1998, 19 Midwestern health centers undertook a diabetes quality improvement initiative based on a model including rapid Plan-Do-Study-Act cycles from the continuous quality improvement field; a Chronic Care Model emphasizing patient self-management, delivery system redesign, decision support, clinical information systems, leadership, health system organization, and community outreach; and collaborative learning sessions.

Barium azacryptand sodide, the first alkalide with an alkaline Earth cation, also contains a novel dimer, (Na(2))(2-).

The first barium sodide, with stoichiometry Ba(2+)(H(5)Azacryptand[2.2.2](-))Na(-).