Jean Maruani

Use of Computer Programs in the Interpretation of Electron Paramagnetic Resonance Spectra of Dilute Radicals in Amorphous Solid Samples. I. High‐Field Treatment. X‐Band Spectra of π‐Electron Unconjugated Hydrocarbon Radicals

The successive stages of the calculation of a high‐field electron paramagnetic resonance line shape for a radical dilute in a polycrystalline or glassy sample from the parameters of its spin Hamiltonian have been fitted into a computer program. We have considered the general case where there may be a 32 tensor, anisotropic hyperfine couplings, and satellite lines arising from nuclei of any spin up to 32 and approximated the component line shape by a Gaussian function of constant width. Possible uses of such a program are: (1) determining the line shapes associated with some model radicals and establishing approximate rules to facilitate the interpretation of experimental spectra; (2) checking the validity of an assignment of tensors made on the basis of some plausible structure for a species under investigation; and (3) finding the parameters which make the best fit to an observed spectrum. Applications to some π‐electron hydrocarbon radicals are presented, and the possibilities offered by such calculatio...

Structure and dynamics of molecular systems

Molecular Charge Distributions and Response Functions: Multipolar and Penetration Terms Application to the Theory of Intermolecular Interactions.- Symmetry Analysis and Conformational Dependence of the Properties of Rigid Molecules Embedded in Crystal Sites.- Experimental versus Theoretical Charge Densities in Molecular Crystals.- Study of Magnetic Structures by X-ray Diffraction.- A New Expectation Value: the Compton Defect, and Its Applications to the Study of Atomic and Molecular Electronic Structures.- Nonlinear Oscillations in Model Symmetric Triatomic Molecules. Intramolecular Relaxation. Effect of a Laser Field.- Spectroscopic Investigation of Local Molecular Motions in Polymers.- NMR Approach to the Observation of Collective Properties in Polymer Systems: Gels and Melts.- Dynamic Properties of Entangled Polymers: the Reptation Model.- New Ideas for Microemulsion Structure: the Talmon-Prager and De Gennes Models.- Fractal Behavior and Dynamics on Percolating Clusters.- Nuclear Magnetic Relaxation in Ionic Conductor Materials.- Theoretical Investigation of Metal Hydrides: Electronic Properties and Superconductivity.- Errata To Volume I.- Index of Subjects.- Index of Names.

Frontiers in Quantum Systems in Chemistry and Physics

Part I - Workshop Introduction to the Workshop (Stephen Wilson).- Quantum Systems in Chemistry and Physics XII Workshop Report (Stephen Wilson). Part II - ProceedingsStudy of the electronic structure of the unconventional superconductor Sr2RuO4 by the embedded cluster method (Ilya G. Kaplan and Jacques Soullard).- An Introduction to the Density Matrix Renormalization Group Ansatz in Quantum Chemistry (Garnet Kin-Lic Chan, Jonathan J. Dorando, Debashree Ghosh, Johannes Hachmann, Eric Neuscamman, Haitao Wang, and Takeshi Yanai).- Method of Moments of Coupled Cluster Equations Employing Multi-Reference Perturbation Theory Wavefunctions: General Formalism, Diagrammatic Formulation, Implementation, and Benchmark Studies (Maricris D. Lodriguito and Piotr Piecuch).- Guidelines on the Contracted Schrodinger Equation Methodology (C. Valdemoro, D.R. Alcoba, L.M. Tel, and E. Perez-Romero).- Molecular Energy Decompositions in the Hilbert-space of Atomic Orbitals at Correlated Level (Diego R. Alcoba, Roberto C. Bochicchio, Luis Lain and Alicia Torre).- Dirac-Coulomb Equation: Playing with Artifacts (G. Pestka, M. Bylicki, and J. Karwowski).- Are Einsteins Laws of Relativity a Quantum Effect? (E.J. Brandas).- Electron Correlation and Nuclear Motion Corrections to the Ground-State Energy of Helium Isoelectronic Ions, from Li to Kr (R.L. Pavlov, J. Maruani, L.M. Mihailov, Ch.J. Velchev, and M. Dimitrova-Ivanovich).- Unusual Features in Optical Absorption and Photo-Ionisation of Quantum Dot Nano-Rings (Ioan Baldea and Lorenz S. Cederbaum).- Relative Energies of Proteins and Water Clusters Predicted with the Generalized Energy-based Fragmentation Approach (Wei Li, Hao Dong, and Shuhua Li).- Generalised Spin Dynamics & Induced Bounds of Automorphic [A]nX, [AX]n NMR Systems via Dual Tensorial Sets: An Invariant Cardinality Role for CFP (F.P. Temme).- The Macroscopic Quantum Behavior of Protons in the KHCO3 Crystal: Theory and Experiments (Francois Fillaux, Alain Cousson, and Matthias J. Gutmann).- A DFT study of adsorption of gallium and gallium nitrides on Si(111) (Demeter Tzeli, Giannoula Theodorakopoulos, and Ioannis D. Petsalakis).- Viscosity of liquid water via equilibrium molecular dynamics simulations (Gerardo Delgado-Barrio, Rita Prosmiti, Pablo Villarreal, Gabriel Winter, Juan S. Medina, Begona Gonzalez, Jose V. Aleman, Juan L. Gomez, Pablo Sangra, Jose J. Santana, and Maria E. Torres).- Stochastic Description of Activated Surface Diffusion with Interacting Adsorbates (R. Martinez-Casado, J.L. Vega, A.S. Sanz, and S. Miret-Artes).- Interactions and collision dynamics in O2+O2 (Jose Campos-Martinez, Marta I. Hernandez, Massimiliano Bartolomei, Estela Carmona-Novillo, Ramon Hernandez-Lamoneda, and Fabrice Dayou).- The non-adiabatic molecular Hamiltonian: A derivation using quasiparticle canonical transformations (Ivan Hubac and Stephen Wilson).- Alternative technique for the constrained variational problem based on an asymptotic projection method: I. Basics (V.N. Glushkov, N.I. Gidopoulos, and S. Wilson).- Alternative technique for the constrained variational problem based on an asymptotic projection method: II. Applications to open-shell self-consistent field theory (V.N. Glushkov, N.I. Gidopoulos, and S. Wilson).- SU(m(_ Sukharev, and L. Lovett).- New Laser-Electron Nuclear Effects in the Nuclear g Transition Spectra in Atomic and Molecular Systems (S.V. Malinovskaya, A.V. Glushkov, and O.Yu. Khetselius).- QED approach to atoms in a laser field: Multi-photon resonances and above threshold ionization (A.V. Glushkov, O.Yu. K

Theoretical investigation of the adsorption of alkali metals on a Cu(111) surface

We present a theoretical investigation, based on ab-initio Hartree–Fock (HF) and density functional theory (DFT) methods and Cu7 cluster models, of the adsorption of alkali metals (Li, Na and K) on a (111) copper surface. Results show that both methods agree, in that lithium adsorbs on a three-fold hollow site and potassium is adsorbed on a top site. For sodium the calculations differ: DFT leads to adsorption on a top site whereas HF calculations predicts adsorption on a three-fold site. Local specific interactions responsible for the stabilization of the alkalis on the different adsorption sites are identified and discussed in the framework of DFT. On the other hand, starting from a simple analytic function representing pairwise interactions, we present a procedure to obtain the surface corrugations, obtaining good descriptions of its characteristic features such symmetry, position of the minima, and saddle points.

The influence of symmetry on the conformational dependences of scalar and vectorial properties for double‐rotor molecules

We show how specific parameters of double‐rotor molecules can be characterized by up to six symmetry indices depending on whether the molecule is linear, bent planar, or gauche and whether the parameter is scalar or vectorial, aggregate, mononuclear, or binuclear. These symmetry indices can be used to select the distinct, nonzero, harmonic coefficients in the limited Fourier‐series expansions of the parameters as functions of the dihedral angles. Illustrative applications are given to the numerical calculations of the torsional potentials for the isomers of xylene and of the hyperfine couplings for the protons in propyl.

The influence of symmetry on the conformational dependences of various molecular parameters

It is shown how the symmetry properties of the linked groups in a molecule help to reduce the number of harmonics in the Fourier series expansions of aggregate, mononuclear, and binuclear parameters as a function of the dihedral angles. This provides a rationalization for some well‐known conformational dependences of the torsional potentials, hyperfine couplings, and internuclear interactions and helps to predict how these simple formulas break down when the conformations become more complex.

Relaxation-Time Determination from Continuous-Microwave Saturation of EPR Spectra

Abstract Lund, A., Sagstuen, E., Sanderud, A. and Maruani, J. Relaxation-Time Determination from Continuous-Microwave Saturation of EPR Spectra. Based on the theories of Portis and of Castner 50 years ago, different continuous-wave measurement procedures for analyzing the microwave saturation power dependence of inhomogeneously broadened EPR lines were developed. Although these procedures have been refined, they still use only a few selected points on the saturation curve. A non-linear least-squares procedure for analyzing the microwave-power dependence of inhomogeneously broadened lines using all data points on a saturation curve has been developed. This procedure provides a simple alternative method to obtain magnetic relaxation data when the more direct pulse-saturation techniques are not available or are less suitable. The latter includes applications of quantitative EPR such as dosimetry. Then microwave saturation data should be obtained under conditions similar to those used in the quantitative measurements, which are usually made on first derivative spectra recorded using continuous-wave spectrometers. Selected applications to benchmark literature data and within the field of EPR dosimetry are discussed. The results obtained illustrate that relaxation times comparable to those yielded by various pulse-saturation EPR techniques can be obtained. It appears as a systematic feature that, whenever the pulse EPR data are fitted using bi-exponential functions, the shortest relaxation times obtained are those that correspond best to those measured using the current continuous-wave saturation method.

Calculation of powder ESR spectra of radicals with hyperfine and quadrupolar interactions. Application to mono- and dichloroalkyl radicals

A FORTRAN program has been written which calculates powder ESR spectra for a paramagnetic system with S = 12 described by the spin-Hamiltonian H = β1BgS + Σi=1n {SiAiIi + IiQiIi − βNgiBIi}; under the assumption that the electronic Zeeman term is the dominant interaction. The perturbation matrix consisting of the hyperfine, quadrupolar. and nuclear Zeeman terms of each nucleus is diagonalized. The g, A, and Q tensors need not have parallel principal axes. A Gaussian or a Lorentzian linewidth is superimposed on the calculated stick diagram and integration over all orientations is performed by Gaussian quadrature. Powder spectra of mono- and dichloroalkyl radicals have been generated using this program.

Use of Computer Programs in the Interpretation of Electron Paramagnetic Resonance Spectra of Dilute Radicals in Amorphous Solid Samples. II. Zero‐Field Treatment for Several Nuclei of Spin 1/2

The successive stages of the calculation of a zero‐field magnetic resonance spectrum for a radical with nuclei of spin ½ from its hyperfine coupling tensors have been fitted into a computer program. An application is made to two three‐proton radicals studied by Cole, Kushida, and Heller.

Advances in Quantum Methods and Applications in Chemistry, Physics,and Biology : Progress in Theoretical Chemistry and Physics B 27

This volume collects 20 selected papers from the scientific contributions presented at the Seventeenth International Workshop on Quantum Systems in Chemistry and Physics (and Biology), QSCP-XVII, which was organized by Prof. Matti Hotokka at Abo Akademi University, Turku, Finland, from August 19 to 25, 2012. Over 120 scientists from 27 countries attended this meeting. Participants of the QSCP-XVII workshop discussed the state of the art, new trends and future evolution of methods in molecular quantum mechanics, as well as their applications to a wide variety of problems in chemistry, physics, and biology.