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CI (SD) calculations using both SCF and MCSCF references have been performed for the first-row transition metal atoms. Basis sets as large as 84 STO's have been used. At the highest level of calculation, good agreement with experiment is found. If relativistic effects are considered, the agreement is somewhat poorer. This aspect, as well as the trends and results, is discussed.
Linear-combination-of-Gaussian-type-orbital (LCGTO) X-alpha calculations are performed on NiCO for various linear Ni-CO and NiC-O bond distances. The basis sets used are moderately large, approximately double zeta, and thus are fairly accurate within the X-alpha approximation. The electronic structure and equilibrium bond distances are consistent with recent CI calculations, indicating a much stronger Ni-CO bond than occurs in Ni(CO)4. The calculations agree to within 100/cm with the experimentally observed NiC-O stretch frequency. The Ni-CO stretch is predicted to occur at 656/cm, although at an intensity that is 640 times less. Compared with experimental results for CO adsorbed on single crystal Ni(100), the computed vibrational frequencies and intensities are less appropriate than the relevant experimental values for Ni(CO)4. This is interpreted to mean that an accurate description of the electronic structure of the nickel atom participating directly in the surface bond requires proper accounting of the bonds to its other nearest neighbors.
The response of longitudinal-field magnetographs to magnetic fields which are semi-infinite or confined to a horizontal layer is discussed with respect to the interpretation of solar diffuse fields, observed towards the limb, in terms of magnetic canopy models. Numerical results are presented for several reference solar models and typical 'calibration' curves are shown for the CI 9111 A, Fe I 8688 A, and Ca II 8542 A lines in magnetostatic atmospheres derived from a mean model. A procedure is developed for determining the base heights of magnetic canopies from observations with an uncertainty not exceeding the order of a pressure scale height. Until definitive information regarding atmospheric structure inside flux tubes can be developed from theory or observation, reliable field strengths cannot be derived from the data.
A new L(2) approach for the calculation of the threshold molecular capture width needed for the determination of DR cross sections was developed. The widths are calculated with Fermi's golden rule by substituting Rydberg orbitals for the free electron continuum coulomb orbital. It is shown that the calculated width converges exponentially as the effective principal quantum number of the Rydberg orbital increases. The threshold capture width is then easily obtained. Since atmospheric recombination involves very low energy electrons, the threshold capture widths are essential to the calculation of DR cross sections for the atmospheric species studied here. The approach described makes use of bound state computer codes already in use. A program that collects width matrix elements over CI wavefunctions for the initial and final states is described.
Emission from the ground state fine structure transition of atomic carbon at 610 microns has been observed in Galactic sources. From comparison of the observations with CO emission, it can be deduced that the abundance of neutral carbon relative to CO is high (approximately 0.1-3). The spatial and velocity distribution of CI and CO are often very similar. If molecular clouds are older than 1 x 10 to the 6th power years, the observations necessitate a mechanism which can maintain a high abundance of neutral carbon in cloud material, either by hindering complete conversion of C into CO or by physically and chemically rejuvenating the material.
The second part of the proceedings of the Thirteenth Lunar and Planetary Science Conference considers sedimentary processes and crustal cycling on Venus, a model for the formation of the earth's core, evidence of resurfacing in the lunar nearside highlands, the geology of Tethys, thermal stresses in planetary elastic lithospheres, the petrology and comparative thermal and mechanical histories of clasts in breccia 62236, lunar paleointensity data and its implications for the origin of lunar magnetism, and a model for the accumulation of solar wind radiation damage effects in lunar dust grains. Also discussed are fluid inclusions in stony meteorites, nuclear track and compositional studies of olivines in CI and CM chondrites, the impact of an asteroid or comet in the ocean and the extinction of terrestrial life, cooling rates for glass-containing lunar compositions, and the homogeneity of lava flows.
The mechanism of electronic-to-vibrational (E-V) energy transfer in Hg(3P) + CO collisions has been studied theoretically. The configuration interaction (CI) method was employed to calculate potential energy surfaces of the collision system. A simplified theoretical model, based on the reaction coordinate concept and the calculated potential energy characteristics, was used to discuss the mechanism of the singlet-triplet transition and the energy disposal in the collision. The results obtained were that: (a) the quenching process processed via a collision complex mechanism; and that (b) the triplet-singlet transition occurs near the collinear geometry. A model classical trajectory calculation gives a product CO vibrational distribution in good agreement with the experimental result.
Calculations are performed for the predicted ground states of TiH(4-phi), VH(5-delta), CrH(6-sigma-plus), MnH(7-sigma-plus), Fett(4,6-delta) and NiH(2-delta). For FeH both the 6-delta and 4-delta states are studied, since both are likely candidates for the ground state. The ground state symmetries are predicted based on a combination of atomic coupling arguments and coupling of 4s(2)3d(n) and 4s(1)3d(n+1) terms in the molecular system. Electron correlation is included by a CASSCF/CI (SD) treatment. The CASSCF includes near-degeneracy effects, while correlation of the 3d electrons in included at the CI level.
A quiescent prominence observed above the north-west limb on November 20, 1980, is analyzed using data obtained with the UV spectrometer and polarimeter (UVSP) on the Solar Maximum Mission (SMM). The spectral data include the lines 1215 A of H1, 1401 A of OIV, 1402 A of SIIV, 1548 A of CIV, 1640 A of HeI, and 1655 A of CI. From an analysis of these lines and their emission patterns, the physical characteristics of the prominence plasma are deduced, and it is suggested that the prominence consisted of flux tubes at various temperatures. In the hotter parts of the plasma the number density reached values of about 3 x 10 to the 11th/cu cm.
Especially in the cases of the first two columns of the periodic table, the inclusion of core-valence correlation in ab initio CI calculations yields a contraction of the atomic valence shell and improves both calculated atomic ionization potentials and atomic energy separations. For the alkali dimers Na2, K2, and Rb2, the presently calculated bond lengths are in excellent agreement with experiments when core-valence is included. In addition, the valence dissociation energies are accurate.
Methods used to determine various atmospheric gas distributions are summarized. The experimentally determined mixing ratio profiles (the mixing ratio of a gas is the ratio of the number of gas molecules to the number of air molecules) of some atmospheric gases are shown. In most in situ experiments stratospheric gas samples are collected at several altitudes by balloon, aircraft, or rocket. These samples are then analyzed by various methods. Mixing ratio profiles of Ci, ClO, and OH were determined by laser induced fluorescence of samples. Others have analyzed gas samples by gas chromatography in order to determine the molecular abundances of CCl2F2, CCl4, CCl3F, CFCl3, CF2Cl2, CHClF2, CH3CCl3, CH4, CO, C2Cl3F3, C2Cl4, C2HCl3, C2H2, C2H4, C2H6, C3H8, C6H6, C7H8, H2, and N2O.
Calibrated optical spectrophotometric observations of 16 symbiotic and symbiotic-like objects are presented. The objects observed include Z And, T CrB, CH Cyg, CI Cyg, V1016 Cyg, V1329 Cyg, AG Dra, YY Her, RS Oph, XX Oph, AG Peg, AX Per, CL Sco, HM Sge, AS 289, and M1-2. Integrated emission-line intensities are tabulated for comparison with ultraviolet and infrared data, as well as with previous optical studies. The reddening to each of the objects is derived by assuming that Balmer lines are emitted in their case B recombination ratios. However, the values so derived are often systematically higher than reddening estimates from the ultraviolet 2200 A feature. Comparisons with the available data from other wavelength ranges are noted.
High resolution spectroscopic observations of asteroid 2 Pallas from 1.7-3.5 microns are reported. These data are combined with previous measurements from 0.4-1.7 microns to interpret Pallas' surface mineralogy. Evidence is found for low-Fe(2+) hydrated silicates, opaque components, and low Fe(2+) anhydrous silicates. This assemblage is very similar to carbonaceous chondrite matrix material such as is found in type CI and CM meteorites, but it has been subjected to substantial aqueous alteration and there is a major extraneous anhydrous silicate component. This composition is compared to that of asteroid 1 Ceres. Although there are substantial differences in their broad band spectral reflectances it appears that both asteroids are genetically related to know carbonaceous chondrites.
A series of CAS SCF and multi-reference CI calculations are used to describe the lowest states of TiN. The bonding in all states is described as a triple bond involving the Ti 3d orbitals. The system has some ionic character as seen from both population analysis and dipole moment. The origins of the excited states are discussed.
Thirty-eight ordinary chondrites (17 H, 20 L, and 1 LL) have been analyzed for major and selected trace elements. These data indicate that the lithophile elements Mg, Ca, Al, Cr, and V normalized to Si are in higher abundance in the H than in the L chondrites. The siderophile elements Ni, Co, and Fe show very good correlation within, as well as between, the two major ordinary chondrite groups. Twenty-four of the analyses are of Antarctic finds, while ten are samples of falls. Comparing the Antarctic data with the fall data reveals no evidence that any of the elements studied here have been mobilized by terrestrial weathering processes. Within the H and L chondrite groups there is little chemical variation, indicating that the source of these samples is remarkably homogeneous. Equilibrium condensate fractionation from a nebula of CI composition can result in the observed ordinary chondrite compositions. The fractionation of metal at about 1440 K (and 0.001 atm) into high and low iron groups, followed by a gas-solid fractionation at about 1380 K with the H group losing more solids than the L, will produce the observed H and L compositions and intragroup trends.
The ground and low-lying excited states of TiC are investigated using a CASSCF-externally contracted CI approach. The calculations yield a 3Sigma(+) ground state, but the 1Sigma(+) state is only 780/cm higher and cannot be ruled out. The low-lying states have some triple bond character. The nature of the bonding and origin of the states are discussed.
An ab initio study of hydrogen atom migration in methylenebis(oxy)H2CO2(3B2) to form triplet formic acid HCOOH (3A1) is reported. From HF, MCHF, and CI calculated energy barriers, the activation energy is estimated to be no less than 30 kcal/mol. It is concluded that the hydrogen migration channel is not accessible in recent room temperature experiments on the O(3P) + H2CO reaction.
The essential features of the potential energy surfaces governing hydrogen abstraction from formaldehyde by oxygen atom and hydroxyl radical have been characterized with ab inito multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) wave functions. The results are consistent with a very small activation energy for the OH + H2CO reaction, and an activation energy of a few kcal/mol for the O + H2CO reaction. In the transition state structure of both systems, the attacking oxygen atom is nearly collinear with the attacked CH bond.