Numerical calculation of potential-energy curves by the rydberg-klein-rees method
Numerical evaluation of integrals in Rydberg-Klein-Rees method of calculating potential energy curves
NUMERICAL ANALYSIS↗
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Highly Accurate Potential Energy Surface, Dipole Moment Surface, Rovibrational Energy Levels, and Infrared Line List for (32)S(16)O2 up to 8000 cm(exp -1)
A purely ab initio potential energy surface (PES) was refined with selected (32)S(16)O2 HITRAN data. Compared to HITRAN, the root-mean-squares error (RMS) error for all J=0-80 rovibrational energy levels computed on the refined PES (denoted Ames-1) is 0.013 cm(exp -1). Combined with a CCSD(T)/aug-cc-pV(Q+d)Z dipole moment surface (DMS), an infrared (IR) line list (denoted Ames-296K) has been computed at 296K and covers up to 8,000 cm(exp -1). Compared to the HITRAN and CDMS databases, the intensity agreement for most vibrational bands is better than 85-90%. Our predictions for (34)S(16)O2 band origins, higher energy (32)S(16)O2 band origins and missing (32)S(16)O2 IR bands have been verified by most recent experiments and available HITRAN data. We conclude that the Ames-1 PES is able to predict (32/34)S(16)O2 band origins below 5500 cm(exp -1) with 0.01-0.03 cm(exp -1) uncertainties, and the Ames-296K line list provides continuous, reliable and accurate IR simulations. The Ka-dependence of both line position and line intensity errors is discussed. The line list will greatly facilitate SO2 IR spectral experimental analysis, as well as elimination of SO2 lines in high-resolution astronomical observations.
Sulfur Dioxide (SO2)↗
A global potential energy surface for ArH2
We describe a simple analytic representation of the ArH2 potential energy surface which well reproduces the results of extensive ab initio electronic structure calculations. The analytic representation smoothly interpolates between the dissociated H2 and strong bonding limits. In the fitting process, emphasis is made on accurately reproducing regions of the potential expected to be important for high temperature (ca. 3000 K) collision processes. Overall, the anisotropy and H2 bond length dependence of the analytic representation well reproduce the input data.
Schwenke, David W.↗
A global potential energy surface for ArH2
We describe a simple analytic representation of the ArH2 potential energy surface which well reproduces the results of extensive ab initio electronic structure calculations. The analytic representation smoothly interpolates between the dissociated H2 and strong bonding limits. In the fitting process, emphasis is made on accurately reproducing regions of the potential expected to be important for high temperature (ca. 3000 K) collision processes. Overall, the anisotropy and H2 bond length dependence of the analytic representation well reproduce the input data.
Schwenke, David W.↗
Generation of available potential energy and the energy cycle during the global weather experiment
Two parallel sets of analyses, which in one case included and in the other omitted data observed by satellite based and other FGGE special observing systems are examined. The results of our previous work is extended in two separate, but not unrelated, ways. First, from these two parallel analyses, which are labeled FGGE (full FGGE system) and NOSAT (satellite omitted), it was discovered that the two sets of fields were quite close over much of the globe. Locally the influence of satellite based systems led to some differences, particularly over the Southern Hemisphere Oceans. The diabatic heating fields generated by the GLA FGGE analysis was also examined. From these fields, one can ascertain the role of total diabatic heating and of the various diabatic heating components in the atmospheric energy cycle, in particular in the generation of available potential energy.
Salstein, D. A.↗
Generation of available potential energy and the energy cycle during the global weather experiment
Two major themes were pursued during this research period. The first of these involved examining the impacts of satellite-based data and the forecast model used by the Goddard Laboratory for Atmospheres (GLA) on general circulation statistics. For the other major topic, the diabatic heating fields produced by GLA were examined for one month during the FGGE First Special Observing Period. As part of that effort, the three-dimensional distribution of the four component heating fields were studied, namely those due to shortwave radiation, Q sub SW, longwave radiation, Q sub LW, sensible heating, Q sub S, and latent heating, Q sub L. These components were calculated as part of the GLA analysis/forecast system and archived every quarter day; from these archives cross products with temperature were computed to enable the direct calculation of certain terms of the large-scale atmospheric energy cycle, namely those involving the generation of available potential energy (APE). The decision to archive the diabatic heating components separately has enabled researchers to study the role of the various processes that drive the energy cycle of the atmosphere.
Salstein, D. A.↗
Mesoscale generation of available potential energy in the warm sector of an extratropical cyclone
The generation of available potential energy (APE) was evaluated in the warm sector of an extratropical cyclone containing intense convective activity. Mesoscale rawinsonde data from AVE-SESAME '79 was employed. Parametrization techniques were used for latent and sensible heating components, and variations for the Kuo scheme provided convective latent heat release. Radiative transfer models were used to obtain estimates of infrared and solar processes. The results indicated that solar heating was greater than IR cooling near midday. An extensive low-level cloud deck was the most radiatively active area. Negative generation of APE occurred during most of the period for the SESAME domain as a whole. The leading contributor was convective latent heating located primarily in regions of negative efficiency. Infrared cooling was the only component to consistently produce positive generation. Sensible heating provided an important sink of APE in the low levels during the afternoon.
Fuelberg, H. E.↗
Quantum mechanical potential energy curves for the super 1 pi sub u and super 3 pi sub u states of he sub 2 and the super 1 pi sub g and super 3 pi sub g states of h sub 2.
Quantum mechanical potential energy curves for lower excited states of helium 2 and hydrogen 2
EXCITED STATE↗
Gravitational potential energy of the earth: A spherical harmonic approach
A spherical harmonic equation for the gravitational potential energy of the earth is derived for an arbitrary density distribution by conceptually bringing in mass-elements from infinity and building up the earth shell upon spherical shell. The zeroth degree term in the spherical harmonic equation agrees with the usual expression for the energy of a radial density distribution. The second degree terms give a maximum nonhydrostatic energy in the mantle and crust of -2.77 x 10 to the twenty-ninth power ergs, an order of magnitude. If the earth is assumed to be a homogeneous viscous oblate spheroid relaxing to an equilibrium shape, then a lower limit to the mantle viscosity of 1.3 x 10 to the twentieth power poises is found by assuming the total geothermal flux is due to viscous dissipation. If the nonequilibrium figure is dynamically maintained by the earth acting as a heat engine at one per cent efficiency, then the viscosity is ten to the twenty second power poises, a number preferred by some as the viscosity of the mantle.
Rubincam, D. P.↗
Gravitational potential energy of the earth - A spherical harmonic approach
A spherical harmonic equation for the gravitational potential energy of the earth is derived for an arbitrary density distribution by conceptually bringing in mass-elements from infinity and building up the earth shell upon spherical shell. The zeroth degree term in the spherical harmonic expansion agrees with the usual expression for the energy of a radial density distribution. The second degree terms give a maximum nonhydrostatic energy in the crust and mantle of -2.77 x 10 to the 29th ergs, an order of magnitude below McKenzie's (1966) estimate. McKenzie's result stems from mathematical error. Our figure is almost identical with Kaula's (1963) estimate of the minimum shear strain energy in the mantle, a not unexpected result on the basis of the virial theorem. If the earth is assumed to be a homogeneous viscous oblate spheroid relaxing to an equilibrium shape, then a lower limit to the mantle viscosity of 1.3 x 10 to the 20th P is found by assuming that the total geothermal flux is due to viscous dissipation of energy. This number is almost six orders of magnitude below MacDonald's (1966) estimate of the viscosity and removes his objection to convection. If the nonequilibrium figure is dynamically maintained by the earth acting as a heat engine at 1% efficiency, then the viscosity is 10 to the 22nd P, a number preferred by Cathles (1975) and Peltier and Andrew (1976) as the viscosity of the mantle.
Rubincam, D. P.↗
Solar energy potential
The potential of solar energy as a national resource is discussed. Research and development programs for the development of eleven concepts are described to show the proposed funding for each year over a fifteen year period. The estimated energy contributions by period for each of the solar concepts are analyzed. The estimated impact of the solar concepts to the year 2020 are tabulated.
Source record↗
Theoretical characterization of the potential energy surface for H + N2 yields HN2. III - Calculations for the excited state surfaces
Additional calculations which characterize potential energy sources (PESs) for the excited 3A-double-prime state, for a bound 2(2A-prime) state, for HN2(+), and for the Rydberg states associated with HN2(+). It is anticipated that these excited state PESs will be important in interpreting and designing experiments to characterize the ground state HN2 species via neutralized ion beam techniques.
Walch, Stephen P.↗
Ab initio Potential-Energy Surfaces and Electron-Spin-Exchange Cross Sections for H-O2 Interactions
Accurate quartet- and doublet-state potential-energy surfaces for the interaction of a hydrogen atom and an oxygen molecule in their ground states have been determined from an ab initio calculation using large-basis sets and the internally contracted multireference configuration interaction method. These potential surfaces have been used to calculate the H-O2 electron-spin-exchange cross section; the square root of the cross section (in a(sub 0)), not taking into account inelastic effects, can be obtained approximately from the expressions 2.390E(sup -1/6) and 5.266-0.708 log10(E) at low and high collision energies E (in E(sub h)), respectively. These functional forms, as well as the oscillatory structure of the cross section found at high energies, are expected from the nature of the interaction energy. The mean cross section (the cross section averaged over a Maxwellian velocity distribution) agrees reasonably well with the results of measurements.
Stallcop, James R.↗
Investigation of the Hylleraas method for determining the potential-energy function from the phase shift
Quantum mechanical inverse problem of elastic scattering theory, discussing Hylleraas solution for determining potential energy function from phase shift
Bernstein, R. B.↗
A New Potential Energy Surface for N+O2: Is There an NOO Minimum?
We report a new calculation of the N+02 potential energy surface using complete active space self-consistent field internally contracted configuration interaction with the Dunning correlation consistent basis sets. The peroxy isomer of N02 is found to be a very shallow minimum separated from NO+O by a barrier of only 0.3 kcal/mol (excluding zero-point effects). The entrance channel barrier height is estimated to be 8.6 kcal/mol for ICCI+Q calculations correlating all but the Ols and N1s electrons with a cc-p VQZ basis set.
Walch, Stephen P.↗
A potential-energy scaling model to simulate the initial stages of thin-film growth
A solid on solid (SOS) Monte Carlo computer simulation employing a potential energy scaling technique was used to model the initial stages of thin film growth. The model monitors variations in the vertical interaction potential that occur due to the arrival or departure of selected adatoms or impurities at all sites in the 400 sq. ft. array. Boltzmann ordered statistics are used to simulate fluctuations in vibrational energy at each site in the array, and the resulting site energy is compared with threshold levels of possible atomic events. In addition to adsorption, desorption, and surface migration, adatom incorporation and diffusion of a substrate atom to the surface are also included. The lateral interaction of nearest, second nearest, and third nearest neighbors is also considered. A series of computer experiments are conducted to illustrate the behavior of the model.
Heinbockel, J. H.↗
Theoretical characterization of the 5Pi and 3Pi potential energy surfaces for NH + O yields N + OH
The reactant, product, and saddle point regions of the 5Pi and 3Pi potential energy surfaces for the reaction NH + O yields N + OH have been characterized using complete active space self consistent field/externally contracted configuration interaction calculations with large atomic natural orbital basis sets. The computed barrier heights are 5.6 and 11.7 kcal/mol on the 5Pi and 3Pi surfaces, respectively. Transition state theory with an Eckart tunneling correction is used to estimate the rate constant on the 5Pi surface.
Walch, Stephen P.↗
An Accurate Potential Energy Surface for H2O
We have carried out extensive high quality ab initio electronic structure calculations of the ground state potential energy surface (PES) and dipole moment function (DMF) for H2O. A small adjustment is made to the PES to improve the agreement of line positions from theory and experiment. The theoretical line positions are obtained from variational ro-vibrational calculations using the exact kinetic energy operator. For the lines being fitted, the root-mean-square error was reduced from 6.9 to 0.08 /cm. We were then able to match 30,092 of the 30,117 lines from the HITRAN 96 data base to theoretical lines, and 80% of the line positions differed less than 0.1 /cm. About 3% of the line positions in the experimental data base appear to be incorrect. Theory predicts the existence of many additional weak lines with intensities above the cutoff used in the data base. To obtain results of similar accuracy for HDO, a mass dependent correction to the PH is introduced and is parameterized by simultaneously fitting line positions for HDO and D2O. The mass dependent PH has good predictive value for T2O and HTO. Nonadiabatic effects are not explicitly included. Line strengths for vibrational bands summed over rotational levels usually agree well between theory and experiment, but individual line strengths can differ greatly. A high temperature line list containing about 380 million lines has been generated using the present PES and DMF
Schwenke, David W.↗