Jean Maruani

Jean Maruani
Sorbonne Université | UPMC · Laboratoire de Chimie Physique - Matière et Rayonnement (LCP - MR) - UMR 7614

Dr

About

144
Publications
22,500
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1,339
Citations
Introduction
The Dirac electron and its whereabouts / / A quantum theory of biological evolution
Additional affiliations
July 1992 - September 1992
Institute for Nuclear Research and Nuclear Energy
Position
  • Visiting Senior Scientist
July 1991 - August 1991
Linköping University
Position
  • Visiting Senior Scientist
September 1975 - August 1976
University of British Columbia - Vancouver
Position
  • Visiting Associate Professor
Education
September 1956 - June 1966
University of Paris
Field of study
  • Physical Sciences

Publications

Publications (144)
Chapter
Full-text available
In a previous paper, we developed the conjecture that biological macroevolution processes, which involve highly coordinated, structural and functional changes over geological time scales, may obey some extremum principleExtremum principle similar to the FermatFermat or HamiltonHamilton principle, which governs light or matter motion on a human time...
Book
This book reviews the most significant advances in concepts, methods, and applications of quantum systems in a broad variety of problems in modern chemistry, physics, and biology. In particular, it discusses atomic, molecular, and solid structure, dynamics and spectroscopy, relativistic and correlation effects in quantum chemistry, topics of comput...
Conference Paper
Full-text available
The Lamarckian theory of biological evolution assumed that changes induced by the environment on what we now call a 'phenotype' could be transferred to its 'genotype', while the Darwinian theory was based on natural and sexual selection of those 'genotypes' that showed up in fit 'phenotypes'. Darwinian mechanisms have proven rather efficient in exp...
Chapter
Full-text available
The Lamarckian theory of biological evolution assumed that changes induced by the environment on what we now call a ‘phenotype’ could be transferred to its ‘genotype’, while the Darwinian theory was based on natural and sexual selection of those ‘genotypes’ that showed up in fit ‘phenotypes’. Darwinian mechanisms have proven rather efficient in exp...
Book
This edited, multi-author book gathers selected, peer-reviewed contributions based on papers presented at the 23rd International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XXIII), held in Mopani Camp, The Kruger National Park, South Africa, in September 2018. The content is primarily intended for scholars, researchers, and...
Article
Full-text available
It is shown that the recently observed AI = 2 staggering seen in superdeformed nuclear bands is also occurring in certain electronically excited rotational bands of diatomic molecules, in which it is attributed to interband interactions (bandcrossings). In addition, a AI = 1 staggering effect (i.e. a relative displacement of the levels with even an...
Presentation
Full-text available
The Lamarckian theory of biological evolution assumed that changes induced by the environment on what we now call a 'phenotype' could be transferred to its 'genotype', while the Darwinian theory was based on natural and sexual selection of those 'genotypes' which showed up in fit 'phenotypes'. Darwinian mechanisms have proven rather efficient in ex...
Book
This book reviews the most significant developments in quantum methodology applied to a broad variety of problems in chemistry, physics, and biology. In particular, it discusses atomic and molecular structure, dynamics and spectroscopy as well as applications of quantum theory to biological and condensed matter systems. The volume contains twenty-f...
Code
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. The procedure provides a simple alternative method to obtain magnetic relaxation data when the more direct pulse-saturation techniques are not available or are less suit...
Article
Full-text available
The Dirac equation, which was derived by combining the relativistic invariance condition with the quantum probability principle, showed its fecundity by explaining the half-integer spin of fermions and by predicting antiparticles. In previous papers, we conjectured that the spinning motion of the electron was that of a massless charge moving at lig...
Article
Full-text available
The Dirac equation, which was derived by combining, in a consistent manner, the relativistic invariance condition with the quantum probability principle, has shown its fecundity by explaining the half-integer spin of fermions and predicting antiparticles, the former resulting from a wave beat between a particle and its antiparticle. In our previous...
Book
Full-text available
Preface This volume collects 15 selected papers from the scientific contributions presented at the Eighteenth International Workshop on Quantum Systems in Chemistry, Physics , and Biology (QSCP-XVIII), which was organized by Pr. M.A.C. Nascimento at the Casa da Cultura in Paraty (Rio de Janeiro), Brazil, from December 1 st to 7 th , 2013. Over 100...
Book
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 Åbo Akademi University, Turku, Finland, from August 19 to 25, 2012. Over 120 scientists from 27 countries at...
Conference Paper
Full-text available
The Dirac equation, which was derived by combining, in a consistent manner, the relativistic invariance condition with the quantum probability principle , has shown its fecundity by explaining the half-integer spin of fermions and predicting antimatter, the first resulting from a wave beat between a particle and its antiparticle. In the previous pa...
Book
Preface This volume collects 33 selected papers from the scientific contributions presented at the Sixteenth International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XVI), which was organized by Pr. Kiyoshi Nishikawa at the Ishikawa PrefectureMuseum of Art in Kanazawa, Ishikawa, Japan, from September 11 to 17, 2011. Close to 150 sci...
Book
This volume collects 32 selected papers from the scientific contributions presented at the 15th International Workshop on Quantum Systems in Chenistry and Physics (QSCP-XV), which was organized by Philip E. Hoggan and held at Magdalene College, Cambridge, UK from August 31st to September 5th,2010. Participants at QSCP-XV discussed the state of the...
Conference Paper
Full-text available
The Dirac equation, which was derived by combining, in a consistent manner, the relativistic invariance condition with the quantum superposition principle , has shown its fecundity by explaining the electron spin, predicting antimatter, and enabling Schrödinger's trembling motion (Zitterbewegung). It has also yielded as expectation value for the el...
Article
In nonrigid molecules and molecular aggregates, the dependence of a property on conformation may be expressed in the form of a limited expansion in terms of appropriate harmonics. The use of the conjugate symmetry of the molecular groups to reduce such an expansion may have several advantages: (i) it helps decrease, sometimes drastically, the time...
Article
Full-text available
R e ~ u le 20 avrilf1966 0 1 1 a CtudiC, B l'aide de calculs Clectroniques d e formes de raies, les effets d'anisotropies hyperfines sur les spectres de rCsonance paramagnCtique Clectronique de radicaux allyliques polyorientCs. Les formes de raie calculCes s'avhrent fortement dCpendantes de l'orientation relative des tenseurs, donc susceptibles de...
Article
This volume collects 32 selected papers from the scientific contributions presented at the Fourteenth International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XIV), which was organized by a team led by Professor Gerardo Delgado-Barrio in El Escorial, Madrid, Spain, from September 13th to 19th, 2009. Over 100 scientists from 26 count...
Article
Full-text available
The present work deals with the effects induced by nuclear deformations and electron correlations on the electron ground-state energies of low and multiply charged helium like ions. Numerical calculations of the ground state energies including mass corrections and polarization of the electronic system have been performed for such heliumoid ions wit...
Article
Full-text available
In this paper we investigate the variation, along the periodic table, of 2s-core ionization energies, using both relativistic and non-relativistic calculations. We show that electron relaxation energies display variations typical of the shell-filling process, while their relativistic contributions show specifically distorted shell features. Just as...
Article
Full-text available
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 leas...
Article
This volume collects 30 selected papers from the scientific contributions presented at the Sixth Congress of the International Society for Theoretical Chemical Physics (ISTCP-VI), held in Vancouver, British Columbia, Canada, in July 19–24, 2008. Nearly 400 scientists from 36 countries attended the meeting, discussing the state of the art, new trend...
Article
Full-text available
The origins and development of the QSCP meetings are recalled: from a congress organized in Paris in 1986 to honour Prof. Raymond Daudel, through Franco-Bulgarian cooperation between various teams then European contracts, in the frame of COST projects, involving a network of French, Spanish, British, Ital-ian, Swedish, and Bulgarian scientists, til...
Book
Quantum mechanics is the fundamental theory of matter on the microscopic scale. Thanks to conceptual advances and progress in computer technology, its application to the study of atomic and molecular systems, which is of relevance to chemistry, physics, biology, and materials science, is a rapidly developing research area. Advances in the Theory of...
Chapter
Full-text available
Nonrelativistic energies for the ground state of helium isoelectronic ions with Z = 2–54 are computed. Calculations are performed using explicitly correlated wavefunctions of a generalized Hylleraas type. The variational procedure used allows solving the two-electron Schrödinger equation with a practically unlimited number of parameters, for trial...
Book
The basic theory of matter on the nanoscale is quantum mechanics and the application of quantum mechanics to the study of the many-body problem in molecules and materials is a rapidly developing field of research. Frontiers in Quantum Systems in Chemistry and Physics defines the leading edge; hence it describes the new theoretical developments avai...
Article
Full-text available
On the basis of numerical ab initio, delta and multiconfiguration Breit–Dirac–Fock (ΔBDF and MCBDF) computations, we have investigated the dependence of electron “cross relaxation” on the single relaxation contributions in double-core ionization energies and spin–orbit splitting of atoms from Ar to Ba, excluding transition elements. The cross-relax...
Chapter
Full-text available
On the basis of numerical ab initio, � BDF and MCBDF computations, we have investigated the electron relaxation, Breit interactions, quantum electrodynamics (qed) and nuclear size and motion (nuc) effects in the 2p-core ionization energies and spin-orbit splitting of atoms from Cl to Ba, excluding transition elements. Calculations made by mixing th...
Book
Topics in the Theory of Chemical and Physical Systems is a collection of 14 selected papers from the scientific presentations made at the 10th European Workshop on Quantum Systems in Chemistry and Physics held at Carthage, Tunisia, in September 2005. This book encompasses a spectrum of topics in which emphasis is placed on theoretical methods in th...
Article
Full-text available
A previous automatic fitting procedure of EPR spectra has been extended with the purpose to characterise coupled paramagnetic complexes in powders and frozen solutions. The theoretical EPR spectra were obtained by matrix diagonalization of a general spin Hamiltonian. A least-squares fitting procedure using analytical derivatives of the calculated s...
Article
Calculations of the first-order shell corrections of the ionization potential, δ1I, electron affinity, δ1A, electronegativity, δ1χ, and chemical hardness, δ1η are performed for elements from B to Ca, using the previously described Strutinsky averaging procedure in the frame of the extended Kohn-Sham scheme. A good agreement with the experimental re...
Book
Advances in the Theory of Chemical and Physical Systems Proceedings of the 9th European Workshop on Quantum Systems in Chemistry and Physics (QSCP-IX) held at Les Houches, France, in September 2004 Pr J.-P. Julien, Dr J. Maruani, Pr D. Mayou, Dr S. Wilson, and Pr G. Delgado-Barrio Advances in the Theory of Chemical and Physical Systems is a colle...
Article
On the basis of numerical, ab initio ΔDF and ΔHF computations of 1s-core, 2s-core, and 2p-core ionization energies of atoms, from Li through Xe, an allometric empirical formula that was proposed for evaluating relativistic corrections (including QED effects) to nonrelativistic values is assessed for homogeneous sets of elements in the periodic tabl...
Article
We performed self-consistent calculations of the oscillating part of the ground-state energy of atoms and cations from Be through Ca, using Strutinsky's shell-correction method in the framework of the extended Kohn–Sham scheme. New “transition state” numbers in the Taylor series expansion of the ground-state energy are introduced, allowing the elim...
Article
An electron density matrix approach for the determination of nuclear multipole moments is presented. The electronic matrix elements entering the expressions of the experimentally observed hyperfine coupling constants of atoms are expressed as functionals of the electron charge or spin density matrices. In principle, the calculation of these functio...
Article
This volume collects 63 selected papers from the scientific contributions presented at the Fourth Congress of the International Society for Theoretical Chemical Physics (ICTCP-IV) held at Marly-le- Roi, France, July 9–16, 2002. One hundred-ninety scientists (20 of them with their wife) from 35 countries attended the meeting, discussing the state of...
Article
Full-text available
An electron density functional approach for the calculation of the nuclear multipole moments is presented. The electronic matrix elements entering the experimentally observed hyperfine electron-nucleus interaction constants in atoms are expressed in terms of the electron density functionals of the charge or spin distributions. In principle, the con...
Book
This volume collects twenty selected papers from the scientific contributions presented at the Fourth Congress of the International Society for Chemical Physics (ICTCP-IV) held at Marly-le-Roi, France, in July 9-16, 2002.
Chapter
Full-text available
Connections between science and music (and philosophy) go back to remote periods of history, when they did not exist as such but were part of magic rituals. The oldest known musical instrument is a 45,000 year-old (Neanderthal) flute made simply of a hollow bear bone, which was dug up in Slovenia in 1995. But the earliest complete, playable, multin...
Chapter
In order to clarify the conditions under which the staggering phenomenon may occur in diatomic molecules and get more hints on its physical origin, we have investigated the behavior of the fourth-order finite difference E 1(iv) (J) of rotational transition energies, with respect to quantum number J (staggering pattern), for a few rovibrational band...
Book
Advanced Topics in Theoretical Chemical Physics is a collection of 20 selected papers from the scientific presentations of the Fourth Congress of the International Society for Theoretical Chemical Physics (ISTCP) held at Marly-le-Roi, France, in July 2002. Advanced Topics in Theoretical Chemical Physics encompasses a broad spectrum in which scienti...
Article
Strutinsky's standard averaging method is applied to metal clusters described by two different potentials—Clemenger–Nilsson (CN) and q-deformed 3-D (Q3D) harmonic oscillator (HO). In addition, a new approximate fitting formula—of the liquid drop model type—is derived for the smooth part of the energy. The results obtained for the oscillating part o...
Conference Paper
Full-text available
Table of Contents 1. - Introduction 2. - Sound and Music 3. - The Pyramid of Complexity 4. - Music of Elementary Particles 5. - Music of Atomic Nuclei 6. - Music of Chemical Elements 7. - Musical Patterns in Molecular Spectra 8. - Musical Patterns in Biomolecular Structures 9. - Music in the Living World and Biological Rhythms 10. - The Music of th...
Chapter
Adsorption of diatomic molecules such as dihydrogen or dioxygen on clusters of transition metals such as nickel or platinum is reinvestigated theoretically. Calculations are performed on H2/Ni and O2/Pt and systems using both SCF-MO and DFT methods. Results show that the most stable (minimal-energy) molecule-cluster structures are those undergoing...
Chapter
Full-text available
It is known that simple correlations exist between the net charge transferred to or from an atom in various chemical compounds and the NMR diamagnetic shift of its nucleus resonance or the XPS energy shifts of its core-level spectrum. We have made a systematic investigation of the correlations between theoretical XPS chemical shifts in simple fluor...
Chapter
Full-text available
It is shown that the recently observed ΔJ=2 staggering effect (i.e. the relative displacement of the levels with angular momenta J, J+4, J+8,…, relatively to the levels with angular momenta J+2, J+6, J+10, …) seen in superdeformed nuclear bands is also occurring in certain electronically excited rotational bands of diatomic molecules (YD, CrD, CrH,...
Article
Strutinsky's standard averaging method is formulated in the framework of the extended Kohn–Sham scheme and a two-step procedure permitting the application of the method is proposed. A Taylor-series expansion of the ground-state energy-function of the occupation numbers is derived, which involves the averaged energy as the leading term and shell cor...
Article
The local-scaling transformation (LST) variational method is used to derive an energy functional which depends on R dynamical variables, the LST functions realizing the transformation of the R orbitals involved in the expansion of the model N-fermion wave function. The solution of the Euler-Lagrange system with respect to these variables leads to t...
Book
These two volumes collect thirty-eight selected papers from the scientific contributions presented at the Fourth European Workshop on Quantum Systems in Chemistry and Physics (QSCP-IV), held in Marly-le-Roi (France) in April 22-27, 1999. A total of one hundred and fifteen scientists attended the workshop, 99 from Europe and 16 from the rest of the...
Article
In this paper we review the main properties of the q-deformed, 3-dimensional harmonic oscillator (Q3O) and show how this model can be used for the description of metal cluster properties. We recall that the Q3O symmetry uq(3) ⊃ soq(3), which is a non-linear deformation of the chain u(3) ⊃ so(3), is a relevant symmetry for metal clusters. This is be...
Article
In the formalism of the reduced density matrices and functions, using the irreducible tensor-operator technique and the space-spin separation scheme, the matrix elements of some of the spin-relativistic corrections of the Breit-Pauli Hamiltonian, namely the spin-spin interactions, are expressed in a form suitable for numerical implementation. A com...
Article
Gradient corrections to the kinetic-energy density (KED) functional are derived, using the regular, two-component relativistic Hamiltonian of van Lenthe, Baerends and Snijders. The KED functional obtained depends on the external field potential and remains valid in the case of large momenta of electrons.
Article
Core excitation energies (CEs) are known to depend on the chemical environment mostly through the charge transfered from or to the would-be excited atom in the ground-state molecule. We have made use of this peculiarity to set up a combined method for evaluating the CEs of molecules involving heavy atoms, where cumulated handicaps make direct calcu...
Article
Full-text available
It is shown that the recently observed Delta I = 2 staggering seen in superdeformed nuclear bands is also occurring in certain electronically excited rotational bands of diatomic molecules. In the case of diatomic molecules the effect is attributed to interband interactions (bandcrossings). Comment: LaTeX, 9 pages plus 24 figures given in separate...
Article
Core excitation energies (CEs) are known to depend on the chemical environment mostly through the charge transfered from or to the would-be excited atom in the ground-state molecule. We have made use of this peculiarity to set up a combined method for evaluating the CEs of molecules involving heavy atoms, where cumulated handicaps make direct calcu...
Book
Heterogeneous catalysis is a fascinating and complex subject of utmost importance in the present day. Its immense technological and economical importance and the inherent complexity of the catalytic phenomena have stimulated theoretical and experimental studies by a broad spectrum of scientists, including chemists, physicists, chemical engineers, a...
Article
In this paper we recall the description of molecular spectral staggering in terms of transition energies between neighboring rotational states and then describe the fitting procedure used to derive these energies from available experimental data, making use of theoretical models involving both Dunham-type expansions and q-deformed rotators. Using t...
Article
The α-proton hyperfine coupling observed by electron paramagnetic resonance (EPR) spectroscopy on the radical •CH(COOH)2 in irradiated crystals of malonic acid, CH2(COOH)2, has served as a standard against which hundreds of observations of similar couplings have been held and scaled. The major doublet of the malonic acid radical is accompanied by l...
Book
These two volumes collect forty-four selected papers from the scientific contributions presented at the Third European Workshop on Quantum Systems in Chemistry and Physics, held in Granada (Spain), April 19–22, 1998. Ninety-nine scientists from Bulgaria, Columbia, Cuba, Denmark, Finland, France, Germany, Hungary, Israel, Italy, Mexico, Netherlands,...
Article
Strutinsky's method for performing a consistent decomposition of the binding energy of a quantum system into averaged and oscillating parts is presented and used to derive a self-consistent averaging procedure (SCAP) in the Hartree-Fock-Roothaan (HFR) scheme. This procedure is applied to atoms from Be to Zn, using their HFR one-electron energies, w...
Article
We apply the local-scaling transformation (LST) method to core-valence split, model wavefunctions (CVS-MWF) for open-shell atoms described by the LS coupling scheme. We derive an explicit form for the total energy in terms of single-particle repulsion and exchange functionals of the LST scalar function f(r), and write the corresponding Euler–Lagran...
Article
Following the previous article (Part I), we express the total nonrelativistic energy for spin manifolds of open-shell multielectronic systems, within an orbit θN induced by a model wave function (MWF) _Ψ using a single local-scaling transformation (LST) as an exact functional of the single-particle density ρ(r) or, alternatively, of the LST scalar...
Article
We apply the local-scaling transformation (LST) method to core-valence split, model wavefunctions (CVS-MWF) for open-shell atoms described by the LS coupling scheme. We derive an explicit form for the total energy in terms of single-particle repulsion and exchange functionals of the LST scalar function f(r), and write the corresponding Euler–Lagran...
Article
In the previous paper we expressed the Euler-Lagrange variational equation for the non-relativistic energy of spin multiplicities of a multifermionic system, implicit in the charge distribution ρ(r), and showed how to solve it iteratively — and derive optimal values of observables, including the spin distribution σ(r) — through using the scalar fun...