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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Point charge representation of multicenter multipole moments in calculation of electrostatic properties

Distributed Point Charge Models (PCM) for CO, (H2O)2, and HS-SH molecules have been computed from analytical expressions using multi-center multipole moments. The point charges (set of charges including both atomic and non-atomic positions) exactly reproduce both molecular and segmental multipole moments, thus constituting an accurate representation of the local anisotropy of electrostatic properties. In contrast to other known point charge models, PCM can be used to calculate not only intermolecular, but also intramolecular interactions. Comparison of these results with more accurate calculations demonstrated that PCM can correctly represent both weak and strong (intramolecular) interactions, thus indicating the merit of extending PCM to obtain improved potentials for molecular mechanics and molecular dynamics computational methods.

Non-NASA Center↗
NASA NTRS1992

Cumulative atomic multipole moments complement any atomic charge model to obtain more accurate electrostatic properties

The quality of several atomic charge models based on different definitions has been analyzed using cumulative atomic multipole moments (CAMM). This formalism can generate higher atomic moments starting from any atomic charges, while preserving the corresponding molecular moments. The atomic charge contribution to the higher molecular moments, as well as to the electrostatic potentials, has been examined for CO and HCN molecules at several different levels of theory. The results clearly show that the electrostatic potential obtained from CAMM expansion is convergent up to R-5 term for all atomic charge models used. This illustrates that higher atomic moments can be used to supplement any atomic charge model to obtain more accurate description of electrostatic properties.

NASA Discipline Number 52-20↗
NASA NTRS1986

Exact formulas for multipole moments using Slater-type molecular orbitals

A triple infinite sum of formulas expressed as an expansion in Legendre polynomials is generated by use of computer algebra to represent the potential from the midpoint of two Slater-type orbitals; the charge density that determines the potential is given as the product of the two orbitals. An example using 1s orbitals shows that only a few terms are needed to obtain four-figure accuracy. Exact formulas are obtained for multipole moments by means of a careful study of expanded formulas, allowing an 'extrapolation to infinity'. This Loewdin alpha-function approach augmented by using a C matrix to characterize Slater-type orbitals can be readily generalized to all cases.

Jones, H. W.↗
NASA NTRS1994

Multipole moments of stellar oscillation modes

The oscillating mass 2(exp l)-pole moment, M(sub nl), of a star in a given (normalized) oscillation mode determines the energy that can be absorbed by the mode in a tidal interaction and the power radiated by the mode in gravitational waves, both of which are proportional to (absolute value of M(sub nl))(exp 2). The coefficients in the expansion of the vector fields del(r(exp l)Y(sub lm)(theta, phi)) in terms of the displacement fields of modes of given l and m are proportional to M(sub nl). This expansion leads to a sum rule sum over n(absolute value of M(sub nl))(exp 2) = constant. For stars of weak to moderate central condensation (such as neutron stars), the f-mode is well approximated by the vector field being expanded, and therefore it takes the lion's share of the sum. Thus the multipole moments of all other modes must be small. In there numerical evaluation, it is necessary to know the shape of the eigenfunctions quite precisly, since a small f-mode contamination can significantly increase the obtained values. This contamination occurs in some `hybrid' numerical computations of neutron star oscillations with relativistic equilibrium stars and Newtonian dynamics (e.g., McDermott et al. 1988). In this case, it is due to a slight inconsistency in the models and leads to a large overestimate of the power radiated in gravitational waves by modes other than the f-mode, although their oscillation periods are nearly unaffected.

Reisenegger, Andreas↗
NASA NTRS2007

Anatomy of the Binary Black Hole Recoil: A Multipolar Analysis

We present a multipolar analysis of the recoil velocity computed in recent numerical simulations of binary black hole coalescence, for both unequal masses and non-zero, non-precessing spins. We show that multipole moments up to and including 1 = 4 are sufficient to accurately reproduce the final recoil velocity (= 98%) and that only a few dominant modes contribute significantly to it (2 95%). We describe how the relative amplitude, and more importantly, the relative phase, of these few modes control the way in which the recoil builds up throughout the inspiral, merger, and ring-down phases. We also find that the numerical results can be reproduced, to a high level of accuracy, by an effective Newtonian formula for the multipole moments obtained by replacing in the Newtonian formula the radial separation with an effective radius computed from the numerical data. Beyond the merger, the numerical results are reproduced by a superposition of three Kerr quasi-normal modes. Analytic formulae, obtained by expressing the multipole moments in terms of the fundamental QNMs of a Kerr BH, are able to explain the onset and amount of '.anti-kick" for each of the simulations. Lastly, we apply this multipolar analysis to understand the remarkable difference between the amplitudes of planar and non-planar kicks for equal-mass spinning black holes.

Schnittman, Jeremy↗
NASA NTRS1991

Multipolar magnetic fields in neutron stars

The small periods and period derivatives of millisecond pulsars permit interesting upper bounds to be placed on the strength of multipole components in their magnetic fields if the loss of rotational energy may be approximated by vacuum electromagnetic radiation formulas. The surface field strength of millisecond pulsars may be as high as about 10 to the 12th G if the dominant multipole component is l not less than 3. Significant multipole moments may help explain the unusual pulse morphology of millisecond pulsars. If the magnetic fields in gamma-ray burst sources (old neutron stars?) have the same evolutionary history as in millisecond pulsars, the about 10 to the 12th G local fields observed in several gamma-ray bursts must be due to multipole moments with l not less than 3.

Krolik, Julian H.↗
NASA NTRS1993

Multipole correction of atomic monopole models of molecular charge distribution. I. Peptides

The defects in atomic monopole models of molecular charge distribution have been analyzed for several model-blocked peptides and compared with accurate quantum chemical values. The results indicate that the angular characteristics of the molecular electrostatic potential around functional groups capable of forming hydrogen bonds can be considerably distorted within various models relying upon isotropic atomic charges only. It is shown that these defects can be corrected by augmenting the atomic point charge models by cumulative atomic multipole moments (CAMMs). Alternatively, sets of off-center atomic point charges could be automatically derived from respective multipoles, providing approximately equivalent corrections. For the first time, correlated atomic multipoles have been calculated for N-acetyl, N'-methylamide-blocked derivatives of glycine, alanine, cysteine, threonine, leucine, lysine, and serine using the MP2 method. The role of the correlation effects in the peptide molecular charge distribution are discussed.

NASA Discipline Exobiology↗
NASA NTRS1974

The role of higher-multipolar and repulsive forces in the calculation of collision-broadened line-widths of linear molecules

Collision-broadened line widths in CO-CO2 and CO-O2 collisions have been calculated by incorporating interactions due to octopoles and hexadecapoles and short-range repulsive interactions into Anderson's (1949) theory. It is shown how these higher-order interactions can be manipulated to yield good agreement with experimental data. A critical evaluation of this totally empirical manipulation suggests that a thorough revision of the theory is required for all but simple dipole-dipole interactions. In the process of the evaluation, the values of the multipole moments are discussed.

Varanasi, P.↗
NASA NTRS1974

Some improvements in DNA interaction calculations

Calculations are made on specific DNA-type complexes using refined expressions for electrostatic and polarization energies. Dispersion and repulsive terms are included in the evaluation of the total interaction energy. It is shown that the expansion of the electrostatic potential to include multipole moments up to octopole is necessary to achieve convergence of first-order energies. Polarization energies are not as sensitive to this expansion. The calculations also support the usefulness of the hard sphere model for DNA hydrogen bonds and indicate how stacking interactions are influenced by second-order energies.

Egan, J. T.↗
NASA NTRS1977

Gravity research at Cottrell observatory

The Cottrell gravity research observatory and work in progress are described. Equipment in place and equipment to be installed, the cryogenic gravity meter (CGM), concrete pads to support the vertical seismometer, CGM, and guest experiments, techniques of data analysis, and improvements needed in the CGM are discussed. Harmonic earth eigenvibrations with multipole moments are examined and their compatibility with a fictitious black hole binary system (of which the primary central mass is assigned a value one million solar masses) located 400 light-years away is shown by calculations.

Tuman, V. S.↗
NASA NTRS1978

The exterior source surface for force-free fields

Consideration is given to the exterior source surface for force-free fields. The spherical harmonic expansion is presented for boundary values on two concentric spheres. An upper limit on a constant which measures the strength of coronal currents is found to be a function of the lowest multipole moment of the prescribed boundary values. The solar atmosphere is in the class of magnetic fields for which the study is applicable.

Barbosa, D. D.↗
NASA NTRS1978

On the apparent source depth of planetary magnetic fields

Two simple assumptions regarding the ratios of the strengths of the field contributions of the multipole moments of the terrestrial magnetic field at its effective source depth are used to examine the consistency between the apparent source depths for the magnetic fields of Mercury and Jupiter and the present understanding of their interior structure. Both fields are consistent with the present understanding. However, the comparison would be facilitated by further measurements of the magnetic fields at both planets, especially at Mercury.

Elphic, R. C.↗
NASA NTRS1979

Planetary magnetism

Recent data on planetary magnetism are reviewed, with attention given to information obtained by Mariner 10 at Mercury, from Venera 9 and 10 orbiting Venus, and Pioneer spacecraft flying past Jupiter. In addition, less recent magnetic measurements of Mars are reconsidered. Doubts about whether Mars has an active dynamo at present are mentioned, and further planetary magnetic assessments are suggested. In particular, the need to refine knowledge of multipole moments is stressed.

Russell, C. T.↗
NASA NTRS1980

Experimental study of cluster formation in binary mixture of H2O and H2SO4 vapors in the presence of an ionizing radiation source

Molecular clusters formed in pure nitrogen containing H2O and H2SO4 vapors and exposed to a 3 mCi Ni63 beta source were studied in the mass range 50 to 780 amu using a quadrupole mass spectrometer. Measurements were made under several combinations of relative humidity and relative acidity ranging from 0.7 to 7.5 percent and 0.00047 to 0.06333 percent, respectively. The number of H2SO4 molecules in the clusters observed ranged from 1 to 7 whereas the number of H2O molecules ranged from 1 to 16. The experimental cluster spectra differ considerably from those calculated using the classical nucleation theory. First order calculations using modified surface tension values and including the effects of multipole moments of the nucleating molecules indicate that these effects may be enough to explain the difference between the measured and the calculated spectra.

Singh, J. J.↗
NASA NTRS1983

Computation of Jupiter interior models from gravitational inversion theory

Spacecraft measurements of Jupiter have provided the mass, standard pressure level radius, rotation law, internal mass distribution multipole moments, and internal composition and temperature distribution constraints, for the present implementation of a method for deriving planetary interior models that exactly satisfy a set of N gravitational constraints by means of appropriate iteration. The models are not forced to fit the more indirectly derived constraints, which are instead used as conistency checks. In the case of an He mass fraction in the envelope Y of 0.2, the inferred pressure at a mass density of about 0.2 g/cu cm is about a factor of 2 higher than would be indicated by experimental H compression data in the relevant pressure range of 100,000 to one million bar. The inferred pressure distribution is in better agreement with the shock data for a nominal Y value of 0.3 + or - 0.05.

Hubbard, W. B.↗
NASA NTRS1986

A general, gauge-invariant analysis of the cosmic microwave anisotropy

A general, gauge-invariant analysis of the large-scale anisotropies in the cosmic background radiation produced by arbitrary scalar, vector, or tensor perturbations in open, closed, or flat Robertson-Walker spacetimes (with no cosmological constant) is presented. The multipole moment predictions for the scale invariant spectrum and Omega = 1 universe predicted by inflationary cosmologies are contrasted with those for other spectra and for open and closed universes. Using the measured value of the dipole moment, limits are set on the expected value of the quadrupole moment as a function of Omega for various spectra.

Abbott, L. F.↗
NASA NTRS1989

General contraction of Gaussian basis sets. Part 2: Atomic natural orbitals and the calculation of atomic and molecular properties

A recently proposed scheme for using natural orbitals from atomic configuration interaction (CI) wave functions as a basis set for linear combination of atomic orbitals (LCAO) calculations is extended for the calculation of molecular properties. For one-electron properties like multipole moments, which are determined largely by the outermost regions of the molecular wave function, it is necessary to increase the flexibility of the basis in these regions. This is most easily done by uncontracting the outmost Gaussian primitives, and/or by adding diffuse primitives. A similar approach can be employed for the calculation of polarizabilities. Properties which are not dominated by the long-range part of the wave function, such as spectroscopic constants or electric field gradients at the nucleus, can generally be treated satisfactorily with the original atomic natural orbital (ANO) sets.

Almloef, Jan↗