Intramolecular hydrogen bond: Can it be part of the basis set of valence internal coordinates in normal mode analysis?

It has been shown earlier1] that the relaxed force constants (RFCs) could be used as a measure of bond strength only when the bonds form a part of the complete valence internal coordinates (VIC) basis. However, if the bond is not a part of the complete VIC basis, its RFC is not necessarily a measure of bond strength. Sometimes, it is possible to have a complete VIC basis that does not contain the intramolecular hydrogen bond (IMHB) as part of the basis. This means the RFC of IMHB is not necessarily a measure of bond strength. However, we know that IMHB is a weak bond and hence its RFC has to be a measure of bond strength. We resolve this problem of IMHB not being part of the complete basis by postulating `equivalent' basis sets where IMHB is part of the basis at least in one of the equivalent sets of VIC. As long as a given IMHB appears in one of the equivalent complete VIC basis sets, its RFC could be used as a measure of bond strength parameter.

Systematic study of the static electrical properties of the CO molecule: influence of the basis set size and correlation energy

The influence of the basis set size and the correlation energy in the static electrical properties of the CO molecule is assessed. In particular, we have studied both the nuclear relaxation and the vibrational contributions to the static molecular electrical properties, the vibrational Stark effect (VSE) and the vibrational intensity effect (VIE). From a mathematical point of view, when a static and uniform electric field is applied to a molecule, the energy of this system can be expressed in terms of a double power series with respect to the bond length and to the field strength. From the power series expansion of the potential energy, field-dependent expressions for the equilibrium geometry, for the potential energy and for the force constant are obtained. The nuclear relaxation and vibrational contributions to the molecular electrical properties are analyzed in terms of the derivatives of the electronic molecular properties. In general, the results presented show that accurate inclusion of the correlation energy and large basis sets are needed to calculate the molecular electrical properties and their derivatives with respect to either nuclear displacements or/and field strength. With respect to experimental data, the calculated power series coefficients are overestimated by the SCF, CISD, and QCISD methods. On the contrary, perturbation methods (MP2 and MP4) tend to underestimate them. In average and using the 6-311 + G(3df) basis set and for the CO molecule, the nuclear relaxation and the vibrational contributions to the molecular electrical properties amount to 11.7%, 3.3%, and 69.7% of the purely electronic μ, α, and β values, respectively

A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components

A comparision of the local effects of the basis set superposition error (BSSE) on the electron densities and energy components of three representative H-bonded complexes was carried out. The electron densities were obtained with Hartee-Fock and density functional theory versions of the chemical Hamiltonian approach (CHA) methodology. It was shown that the effects of the BSSE were common for all complexes studied. The electron density difference maps and the chemical energy component analysis (CECA) analysis confirmed that the local effects of the BSSE were different when diffuse functions were present in the calculations

Quantitative 1H-magnetic resonance spectroscopy of human brain: Influence of composition and parameterization of the basis set in linear combination model-fitting

Localized short-echo-time (1)H-MR spectra of human brain contain contributions of many low-molecular-weight metabolites and baseline contributions of macromolecules. Two approaches to model such spectra are compared and the data acquisition sequence, optimized for reproducibility, is presented. Modeling relies on prior knowledge constraints and linear combination of metabolite spectra. Investigated was what can be gained by basis parameterization, i.e., description of basis spectra as sums of parametric lineshapes. Effects of basis composition and addition of experimentally measured macromolecular baselines were investigated also. Both fitting methods yielded quantitatively similar values, model deviations, error estimates, and reproducibility in the evaluation of 64 spectra of human gray and white matter from 40 subjects. Major advantages of parameterized basis functions are the possibilities to evaluate fitting parameters separately, to treat subgroup spectra as independent moieties, and to incorporate deviations from straightforward metabolite models. It was found that most of the 22 basis metabolites used may provide meaningful data when comparing patient cohorts. In individual spectra, sums of closely related metabolites are often more meaningful. Inclusion of a macromolecular basis component leads to relatively small, but significantly different tissue content for most metabolites. It provides a means to quantitate baseline contributions that may contain crucial clinical information.

Fast assembly of fock matrices utilising symmetry properties of the basis set

A method of assembling the elements of the Fock matrix is described which is a modification of that due to Dacre. Lists of symmetry equivalent one-electron integrals are used as pointers to abbreviate the process of collecting two-electron integrals into the Fock matrix.

ELPA (European Leaf Physiognomic Approach): Grid data set of the leaf physiognomic composition of the extant European hardwood vegetation

Physiognomic traits of plant leaves such as size, shape or margin are decisively affected by the prevailing environmental conditions of the plant habitat. On the other hand, if a relationship between environment and leaf physiognomy can be shown to exist, vegetation represents a proxy for environmental conditions. This study investigates the relationship between physiognomic traits of leaves from European hardwood vegetation and environmental parameters in order to create a calibration dataset based on high resolution grid cell data. The leaf data are obtained from synthetic chorologic floras, the environmental data comprise climatic and ecologic data. The high resolution of the data allows for a detailed analysis of the spatial dependencies between the investigated parameters. The comparison of environmental parameters and leaf physiognomic characters reveals a clear correlation between temperature related parameters (e.g. mean annual temperature or ground frost frequency) and the expression of leaf characters (e.g. the type of leaf margin or the base of the lamina). Precipitation related parameters (e.g. mean annual precipitation), however, show no correlation with the leaf physiognomic composition of the vegetation. On the basis of these results, transfer functions for several environmental parameters are calculated from the leaf physiognomic composition of the extant vegetation. In a next step, a cluster analysis is applied to the dataset in order to identify "leaf physiognomic communities". Several of these are distinguished, characterised and subsequently used for vegetation classification. Concerning the leaf physiognomic diversity there are precise differences between each of these "leaf physiognomic classes". There is a clear increase of leaf physiognomic diversity with increasing variability of the environmental parameters: Northern vegetation types are characterised by a more or less homogeneous leaf physiognomic composition whereas southern vegetation types like the Mediterranean vegetation show a considerable higher leaf physiognomic diversity. Finally, the transfer functions are used to estimate palaeo-environmental parameters of three fossil European leaf assemblages from Late Oligocene and Middle Miocene. The results are compared with results obtained from other palaeo-environmental reconstructing methods. The estimates based on a direct linear ordination seem to be the most realistic ones, as they are highly consistent with the Coexistence Approach.

The impact of Solanum elaeagnifolium, an invasive plant in the Mediterranean, on the flower visitation and seed set of the native co-flowering species Glaucium flavum

We examined the effect of the invasive Solanum elaeagnifolium (Solanaceae) on flower visitation patterns and seed set of the co-flowering native Glaucium flavum (Papaveraceae). We observed flowering G. flavum plants in invaded and uninvaded sites and found that G. flavum flowers in uninvaded sites received significantly more total visits. In addition, we hand-pollinated flowers on plants of G. flavum with (i) pure conspecific pollen, (ii) pure S. elaeagnifolium pollen and (iii) three different mixtures of the two types of pollen (containing 25, 50 and 75% invasive pollen). As a control, flowers were left unmanipulated or were permanently bagged. Seed set did not differ significantly between flowers receiving pollen mixtures and pure conspecific pollen. However, in the open pollination treatment, seed set was significantly lower than in the 100% conspecific pollen treatment, which suggests pollen limitation. Bagged flowers had very low seed set. G. flavum was generally resilient against the deposition of S. elaeagnifolium pollen.

Per-field land use and land cover data set of the Haean catchment, South Korea

Detailed data on land use and land cover constitute important information for Earth system models, environmental monitoring and ecosystem services research. Global land cover products are evolving rapidly; however, there is still a lack of information particularly for heterogeneous agricultural landscapes. We censused land use and land cover field by field in the agricultural mosaic catchment Haean in South Korea. We recorded the land cover types with additional information on agricultural practice. In this paper we introduce the data, their collection and the post-processing protocol. Furthermore, because it is important to quantitatively evaluate available land use and land cover products, we compared our data with the MODIS Land Cover Type product (MCD12Q1). During the studied period, a large portion of dry fields was converted to perennial crops. Compared to our data, the forested area was underrepresented and the agricultural area overrepresented in MCD12Q1. In addition, linear landscape elements such as waterbodies were missing in the MODIS product due to its coarse spatial resolution. The data presented here can be useful for earth science and ecosystem services research.

Comment on "From geodesics of the multipole solutions to the perturbed Kepler problem"

In this Comment we explain the discrepancies mentioned by the authors between their results and ours about the in?uence of the gravitational quadrupole moment in the perturbative calculation of corrections to the precession of the periastron of quasielliptical Keplerian equatorial orbits around a point mass. The discrepancy appears to be a consequence of two different calculations of the angular momentum of the orbits.

On the Result of Invariance of the Closure Set of the Real Projections of the Zeros of an Important Class of Exponential Polynomials

In this paper we provide the proof of a practical point-wise characterization of the set RP defined by the closure set of the real projections of the zeros of an exponential polynomial P(z) = Σn j=1 cjewjz with real frequencies wj linearly independent over the rationals. As a consequence, we give a complete description of the set RP and prove its invariance with respect to the moduli of the c′ js, which allows us to determine exactly the gaps of RP and the extremes of the critical interval of P(z) by solving inequations with positive real numbers. Finally, we analyse the converse of this result of invariance.

An investigation of the exact solutions of the linearized equations for the flow past conical bodies,

Reproduced from type-written copy.

Eisenhower lineage and reference, 1691-September 3, 1957; a complete set of the series of bulletins on Eisenhower, Eisenhauer, Isenhour, Icenhower, Izanour, etc. family history which were issued between August 20, 1956 and December 31, 1957.

Mode of access: Internet.

American Red cross text-book on food and nutrition; a study of the basis of food selection,

Bibliography: p. 118-120.

Original Psalms, or Sacred songs taken from the Psalms of David, etc. With a new set of The Christian's doxologies.

Mode of access: Internet.

Fielding Yost and actors Richard Dix and David Butler on set of "The Quarterback", 1926

[Yost was supervisor of football game action for the film.]