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All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

Mg(+)-ligand binding energies

Ab initio calculations are used to optimize the structures and determine the binding energies of Mg(+) to a series of ligands. Mg(+) bonds electrostatically with benzene, acetone, H2, CO, and NH3 and a self-consistent-field treatment gives a good description of the bonding. The bonding in MgCN(+) and MgCH3(+) is largely covalent and a correlated treatment is required.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1991

Al(+)-ligand binding energies

Ab initio calculations are used to optimize the structure and determine the binding energies of Al(+) to a series of ligands. For Al(+)-CN, the bonding was found to have a large covalent component. For the remaining ligands, the bonding is shown to be electrostatic in origin. The results obtained for Al(+) are compared with those previously reported for Mg(+).

Sodupe, M.↗
NASA NTRS1990

The binding energies of one and two water molecules to the first transition-row metal positive ions. II

The present investigation of H2O's binding energy to transition-metal ions proceeds from the D(2h) structure and bends the two water molecules out of plane. The molecule is constrained to have C(2v) symmetry, so that each water molecule and metal ion lies on a plane. The ground states are bent only for Mn(H2O)2(+) and Zn(H2O)2(+), where only 4s4p hybridization is energetically favorable; 4s4p hybridization reduces repulsion.

Rosi, Marzio↗
NASA NTRS2022

The Influence of surface binding energy on sputtering in models of the sodium exosphere of Mercury

We have simulated the sodium (Na) exosphere of Mercury to show how the exosphere is affected by the assumed surface binding energy (SBE) of Na in the sputtered component. We constrained ion precipitation onto the surface using distributions for the cusp regions that are consistent with measurements by the MErcury Surface, Space ENvironment, GEochemistry, and Ranging Fast Imaging Plasma Spectrometer instrument. We have simulated sputtering with SBEs of 0.27, 2.6, 4.4, and 7.9 eV, with the lowest value commonly used in exosphere models and the highest from recent molecular dynamics calculations for the Na-bearing feldspar end-member, albite. A gradual change in the exosphere is seen as the yield decreases and the ejecta energy increases with increasing SBE. We describe the corresponding exosphere source functions for ion sputtering (IS), as well as for the previously studied processes of micrometeoroid impact vaporization and photon-stimulated desorption (PSD), along with their release energy distributions and spatial distributions. We have summed the contributions of the various source processes to explain how and when the different sources can be distinguished by observations. The modeled exosphere scale heights range from 72 km for PSD to over 1000 km for IS using a SBE of 7.9 eV. We find that the processes responsible for generating Mercury's Na exosphere are separable by measuring line-of-sight column densities tangent to the planet at various altitudes and positions around the planet. Our initial results are consistent with the Na being sputtered from a high-SBE material such as feldspar, which has been predicted to be abundant on the Mercury's surface.

Rosemary M. Killen↗
NASA NTRS1986

Contribution of three-body potentials to the binding energy of heavy atoms

The conversion of quantum electrodynamics to a configuration-space Hamiltonian formalism introduces three-electron potentials of relativistic origin. For heavy atoms, it is found that the contribution of these potentials to the inner-shell binding energy is no more than 0.21 eV. This is too small to explain the discrepancy between current theory and experiment. The uniqueness of the potentials obtained in the configuration-space Hamiltonian is also discussed.

Zygelman, B.↗
NASA NTRS2022

Solar Wind Ion Sputtering of Sodium from Silicates Using Molecular Dynamics Calculations of Surface Binding Energies

For nearly 40 yr, studies of exosphere formation on airless bodies have been hindered by uncertainties in our understanding of the underlying ion collisional sputtering by the solar wind (SW). These ion impacts on airless bodies play an important role in altering their surface properties and surrounding environment. Much of the collisional sputtering data needed for exosphere studies come from binary collision approximation (BCA) sputtering models. These depend on the surface binding energy (SBE) for the atoms sputtered from the impacted material. However, the SBE is not reliably known for many materials important for planetary science, such as plagioclase feldspars and sodium pyroxenes. BCA models typically approximate the SBE using the cohesive energy for a monoelemental solid. We use molecular dynamics (MD) to provide the first accurate SBE data we are aware of for Na sputtered from the above silicate minerals, which are expected to be important for exospheric formation at Mercury and the Moon. The MD SBE values are ∼8 times larger than the Na monoelemental cohesive energy. This has a significant effect on the predicted SW ion sputtering yield and energy distribution of Na and the formation of the corresponding Na exosphere. We also find that the SBE is correlated with the coordination number of the Na atoms within the substrate and with the cohesive energy of the Na-bearing silicate. Our MD SBE results will enable more accurate BCA predictions for the SW ion sputtering contribution to the Na exosphere of Mercury and the Moon.

Lunar surface↗
NASA NTRS1992

The structures, binding energies and vibrational frequencies of Ca3 and Ca4: An application of the CCSD(T) method

The Ca3 and Ca4 metallic clusters have been investigated using state-of-the-art ab initio quantum mechanical methods. Large atomic natural orbital basis sets have been used in conjunction with the singles and doubles coupled-cluster (CCSD) method, a coupled-cluster method that includes a perturbational estimate of connected triple excitations, denoted CCSD(T), and the multireference configuration interaction (MRCI) method. The equilibrium geometries, binding energies and harmonic vibrational frequencies have been determined with each of the methods so that the accuracy of the coupled-cluster methods may be assessed. Since the CCSD(T) method reproduces the MRCI results very well, cubic and quartic force fields of Ca3 and Ca4 have been determined using this approach and used to evaluate the fundamental vibrational frequencies. The infrared intensities of both the e' mode of Ca3 and the t2 mode of Ca4 are found to be small. The results obtained in this study are compared and contrasted with those from our earlier studies on small Be and Mg clusters.

Lee, Timothy J.↗
NASA NTRS1991

A parallel vectorized implementation of triple excitations in CCSD(T) - Application to the binding energies of the AlH3, AlH2F, AlHF2 and AlF3 dimers

An efficient method for various noniterative estimates of connected triple excitations in coupled-cluster theory is outlined and related to a similar expression occurring in Moller-Plesset perturbation theory. The method is highly vectorized and capable of utilizing multiple processors on a shared-memory machine, leading to computational rates in excess of one billion floating-point operations per second on four processors of a CRAY Y-MP. Using the new procedure, the binding energies of the D(2h) diborane-type dimers of AlH3, AlH2F, AlHF2, and AlF3 have been determined to be 32, 40, 20, and 47 kcal/mol, respectively. For Al2F6, the correlation procedure includes 232 molecular orbitals and over 1.5 x 10 to the 6th single and double coupled-cluster amplitudes, effectively accounting for over 2 x 10 to the 9th connected triple excitations.

Rendell, Alistair P.↗
NASA NTRS1996

The Successive OH Binding Energies of Sc(OH)n+ for n=1-3

The geometries of Sc(OH)n+, for n = 1-3, have been optimized using density functional theory, in conjunction with the B3LYP hybrid functional. The zero-point energies are computed at the same level of theory. The successive OH bond energies have been computed at the CCSD(T) level for ScOH+ and Sc(OH)2+. The computed result for ScOD+ is in excellent agreement with the recent experiment of Armentrout and co-workers. There is a dramatic drop for the third OH, because Sc+ has only two valence electrons and therefore the bonding changes when the third OH is added. The difference between the B3LYP and CCSD(T) OH binding energies for the first two OH groups is discussed.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1989

The binding energies of one and two water molecules to the first transition-row metal positive ions

The bonding of water to the transition metal positive ions is electrostatic in origin. The electrostatic bonding is enhanced by a variety of mechanisms: mixing in 4p character, 4s-3d hybridization, and 4s promotion into the compact 3d orbital. The importance of these effects varies between the different metal ions due to changes in the separation of the metal ion atomic states. Furthermore, the change in the metal-water repulsion when a second water is added also changes the relative importance of the different metal asymptotes. The second water binding energy varies from being 11 kcal/mol smaller than the first for Mn(+) to 3 kcal/mol larger for V(+) and Fe(+).

Rosi, Marzio↗
NASA NTRS1983

Diatomic molecules and metallic adhesion, cohesion, and chemisorption - A single binding-energy relation

Potential-energy relations involving a few parameters in simple analytic forms have been found to represent well the energetics of a wide variety of diatomic molecules. However, such two-atom potential functions are not appropriate for metals. It is well known that, in the case of metals, there exist strong volume-dependent forces which can never be expressed as pairwise interactions. The present investigation has the objective to show that, in spite of the observation concerning metals, a single binding-energy relation can be found which accurately describes diatomic molecules as well as adhesion, cohesion, and chemisorption on metals. This universality reveals a commonality between the molecular and metallic bond.

Ferrante, J.↗
NASA NTRS1989

On the binding energy of He(n)+, for n = 2-7

The atomization energy of small positively charged He clusters has been studied using ab initio methods that include correlation. The atomization energy increases monotonically with cluster size. The inclusion of correlation changes the nature of the bonding and hence changes the structure of the most stable cluster.

Rosi, Marzio↗
NASA NTRS1993

Theoretical Study of the H2-ML(+) Binding Energies

The cooperative ligand effects are studied in MLH2(+) and the results are compared to the recent experiments of Kemper et al. The bonding in these compounds is principally electrostatic in origin; however, ligand to metal and metal to ligand donations are important, especially for H2. We show that differences arise among the vanadium, cobalt, and copper complexes which are due to 3d donation to H2. Electron correlation is required to describe the dative interaction, and we find that second order Moller-Plesset perturbation theory (MP2) yields a good description of these systems compared with higher levels of correlation (such as the modified coupled pair functional and coupled cluster approaches) and experiment. However, obtaining quantitative results requires higher levels of theory than MP2.

Maitre, Philippe↗