Use of multiple basis sets in the Brueckner-Goldstone many-body perturbation theory for atomic problems.
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Ishihara, T.↗
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Correlation energy in triplet states - Comparison of many-body perturbation theory and configuration interaction for CH2 and O2
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Carsky, P.↗
Diagrammatic perturbation theory - N2 X1 Sigma/plus/g
The diagrammatic many-body perturbation theory is used to calculate the correlation energy of the nitrogen molecule in its electronic ground state. Using the algebraic approximation, the energy is evaluated through third order, including all many-body effects. (2/1) Pade approximants and variational upper bounds are constructed. For one of the perturbation expansions considered, the (2/1) Pade approximant leads to the recovery of 79.5 percent of the empirical correlation energy, while the variational upper bound recovers 72.0 percent. Three-body effects are examined in some detail. The relationships with previous work on N2 are discussed.
Wilson, S.↗
Diagrammatic perturbation theory - The ground state of the carbon monosulfide molecule
Diagrammatic many-body perturbation theory is employed in a study of the ground state of the carbon monosulfide molecule for bond lengths close to the equilibrium value. The calculations are complete through third order in the energy within the algebraic approximation. Two different zero-order Hamiltonians are considered, and all two-, three-, and four-body terms are determined for the corresponding perturbation expansions. Many-body effects are found to be very important. Pade approximants to the energy expansion are constructed, and upper bounds evaluated. Almost 53 percent of the estimated correlation energy is recovered. The variation of components of the correlation energy with nuclear separation is investigated. Spectroscopic constants are also calculated.
Wilson, S.↗
Diagrammatic perturbation theory applied to the ground state of the water molecule
The diagrammatic many-body perturbation theory is applied to the ground state of the water molecule within the algebraic approximation. Using four different basis sets, the total energy, the equilibrium OH bond length, and the equilibrium HOH bond angle are examined. The latter is found to be a particularly sensitive test of the convergence of perturbation expansions. Certain third-order results, which incorporate all two-, three-, and four-body effects, show evidence of good convergence properties.
Silver, D. M.↗
Liquidlike state of dense hydrogen
Some difficulties associated with estimates of the ground-state energy difference between liquid and solid metallic hydrogen based on many-body perturbation theory are pointed out. Arguments based on liquid-state perturbation theory which indicate that the energy difference may be much smaller than was found in a previous calculation are presented.
Carlsson, A. E.↗
Laser magnetic resonance in supersonic plasmas - The rotational spectrum of SH(+)
The rotational spectrum of v = 0 and v = 1X3Sigma(-)SH(+) was measured by laser magnetic resonance. Rotationally cold (Tr = 30 K), vibrationally excited (Tv = 3000 K) ions were generated in a corona excited supersonic expansion. The use of this source to identify ion signals is described. Improved molecular parameters were obtained; term values are presented from which astrophysically important transitions may be calculated. Accurate hyperfine parameters for both vibrational levels were determined and the vibrational dependence of the Fermi contact interaction was resolved. The hyperfine parameters agree well with recent many-body perturbation theory calculations.
Hovde, David C.↗
Interconversion of diborane(4) isomers
Highly correlated electronic structure computations using many-body perturbation theory and coupled-cluster gradient techniques are used to study the reaction pathway that links the two forms (C2u and D2d) of diborane(4). The results obtained indicate that a low-energy pathway exists for interconversion of the two low-lying isomers of diborane(4). The proposed mechanism consists of a single concerted but nonsynchronous rotation of the BH2 groups. The pathway first follows an idealized reaction coordinate which preserves C2 symmetry, but then bifurcates at a branch point, leading to two equivalent transition states which lack nontrivial elements of symmetry.
Stanton, John F.↗
The protonation of N2O reexamined - A case study on the reliability of various electron correlation methods for minima and transition states
The protonation of N2O and the intramolecular proton transfer in N2OH(+) are studied using various basis sets and a variety of methods, including second-order many-body perturbation theory (MP2), singles and doubles coupled cluster (CCSD), the augmented coupled cluster (CCSD/T/), and complete active space self-consistent field (CASSCF) methods. For geometries, MP2 leads to serious errors even for HNNO(+); for the transition state, only CCSD/T/ produces a reliable geometry due to serious nondynamical correlation effects. The proton affinity at 298.15 K is estimated at 137.6 kcal/mol, in close agreement with recent experimental determinations of 137.3 +/- 1 kcal/mol.
Martin, J. M. L.↗
Comprehensive Laboratory Measurements Resolving the LMM Dielectronic Recombination Satellite Lines in Ne-like Fe XVII Ions
We investigated experimentally and theoretically dielectronic recombination (DR) populating doubly excited configurations 3l3l¢ (LMM) in Fe XVII, the strongest channel for soft X-ray line formation in this ubiquitous species. We used two different electron beam ion traps and two complementary measurement schemes for preparing the Fe XVII samples and evaluating their purity, observing negligible contamination effects. This allowed us to diagnose the electron density in both EBITs. We compared our experimental resonant energies and strengths with those of previous independent work at a storage ring as well as those of configuration interaction, multiconfiguration Dirac–Fock calculations, and many-body perturbation theory. This last approach showed outstanding predictive power in the comparison with the combined independent experimental results. From these we also inferred DR rate coefficients, unveiling discrepancies from those compiled in the OPEN-ADAS and AtomDB databases.
Filipe Grilo↗
Many-body-theory study of lithium photoionization
A detailed theoretical calculation is carried out for the photoionization of lithium at low energies within the framework of Brueckner-Goldstone perturbational approach. In this calculation extensive use is made of the recently developed multiple-basis-set technique. Through this technique all second-order perturbation terms, plus a number of important classes of terms to infinite order, have been taken into account. Analysis of the results enables one to resolve the discrepancies between two previous works on this subject. The detailed calculation also serves as a test on the convergence of the many-body perturbation-expansion approach.
Chang, T. N.↗
Photo-ionization of lithium - A many-body calculation.
Atomic Li photoionization cross sections calculated with Brueckner-Goldstone many body perturbation theory
Chang, E. S.↗
Thermophysical properties of simple liquid metals: A brief review of theory
In this paper, we review the current theory of the thermophysical properties of simple liquid metals. The emphasis is on thermodynamic properties, but we also briefly discuss the nonequilibrium properties of liquid metals. We begin by defining a 'simple liquid metal' as one in which the valence electrons interact only weakly with the ionic cores, so that the interaction can be treated by perturbation theory. We then write down the equilibrium Hamiltonian of a liquid metal as a sum of five terms: the bare ion-ion interaction, the electron-electron interaction, the bare electron-ion interaction, and the kinetic energies of electrons and ions. Since the electron-ion interaction can be treated by perturbation, the electronic part contributes in two ways to the Helmholtz free energy: it gives a density-dependent term which is independent of the arrangement of ions, and it acts to screen the ion-ion interaction, giving rise to effective ion-ion pair potentials which are density-dependent, in general. After sketching the form of a typical pair potential, we briefly enumerate some methods for calculating the ionic distribution function and hence the Helmholtz free energy of the liquid: monte Carlo simulations, molecular dynamics simulations, and thermodynamic perturbation theory. The final result is a general expression for the Helmholtz free energy of the liquid metal. It can be used to calculate a wide range of thermodynamic properties of simple metal liquids, which we enumerate. They include not only a range of thermodynamic coefficients of both metals and alloys, but also many aspects of the phase diagram, including freezing curves of pure elements and phase diagrams of liquid alloys (including liquidus and solidus curves). We briefly mention some key discoveries resulting from previous applications of this method, and point out that the same methods work for other materials not normally considered to be liquid metals (such as colloidal suspensions, in which the suspended microspheres behave like ions screened by the salt solution in which they are suspended). We conclude with a brief discussion of some non-equilibrium (i.e., transport) properties which can be treated by an extension of these methods. These include electrical resistivity, thermal conductivity, viscosity, atomic self-diffusion coefficients, concentration diffusion coefficients in alloys, surface tension and thermal emissivity. Finally, we briefly mention two methods by which the theory might be extended to non-simple liquid metals: these are empirical techniques (i.e., empirical two- and three-body potentials), and numerical many-body approaches. Both may be potentially applicable to extremely complex systems, such as nonstoichiometric liquid semiconductor alloys.
Stroud, David↗