Journal of Chemical Physics, ISSN 0021-9606, 2005, Volume 123, Issue 16, p. 164110

The effect of the correction of the self-interaction error on the calculation of exchange coupling constants with methods based on density-functional theory...

MOLECULAR CALCULATIONS | TRANSITION-METAL-COMPLEXES | EFFECTIVE CORE POTENTIALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | ATOMS | GENERALIZED GRADIENT APPROXIMATION | GAUSSIAN-BASIS SETS | LOCAL SPIN | BROKEN SYMMETRY APPROACH | IRON-SULFUR CLUSTERS

MOLECULAR CALCULATIONS | TRANSITION-METAL-COMPLEXES | EFFECTIVE CORE POTENTIALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | ATOMS | GENERALIZED GRADIENT APPROXIMATION | GAUSSIAN-BASIS SETS | LOCAL SPIN | BROKEN SYMMETRY APPROACH | IRON-SULFUR CLUSTERS

Journal Article

Journal of Physical Chemistry A, ISSN 1089-5639, 03/2019, Volume 123, Issue 12, pp. 2325 - 2339

The spin-orbit coupling constants (SOCC) in atoms and ions of the first through third-row transition elements were calculated for the low-lying atomic states...

SCALE CONFIGURATION-INTERACTION | ACTIVE SPACE CONCEPT | Y-XE APPLICATION | EXPONENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | RELATIVISTIC EFFECTIVE POTENTIALS | EFFECTIVE NUCLEAR CHARGES | COMPACT EFFECTIVE POTENTIALS | MAIN-GROUP ELEMENTS | ZETA BASIS-SETS | GAUSSIAN-BASIS SETS | ATOMIC AND MOLECULAR PHYSICS

SCALE CONFIGURATION-INTERACTION | ACTIVE SPACE CONCEPT | Y-XE APPLICATION | EXPONENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | RELATIVISTIC EFFECTIVE POTENTIALS | EFFECTIVE NUCLEAR CHARGES | COMPACT EFFECTIVE POTENTIALS | MAIN-GROUP ELEMENTS | ZETA BASIS-SETS | GAUSSIAN-BASIS SETS | ATOMIC AND MOLECULAR PHYSICS

Journal Article

3.
Full Text
The Relativistic Effects on the Carbon–Carbon Coupling Constants Mediated by a Heavy Atom

The Journal of Physical Chemistry A, ISSN 1089-5639, 07/2016, Volume 120, Issue 28, pp. 5624 - 5634

The 2 J CC, 3 J CC, and 4 J CC spin–spin coupling constants in the systems with a heavy atom (Cd, In, Sn, Sb, Te, Hg, Tl, Pb, Bi, and Po) in the coupling path...

EFFECTIVE-CORE POTENTIALS | ADJUSTED PSEUDOPOTENTIALS | METAL COMPOUNDS | SPIN-ORBIT INTERACTION | NMR CHEMICAL-SHIFTS | ENERGY-CONSISTENT PSEUDOPOTENTIALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | REGULAR APPROXIMATION | BASIS-SETS | DENSITY-FUNCTIONAL THEORY | AB-INITIO PSEUDOPOTENTIALS | Density functionals | Atoms | Usage | Chemical properties | Carbon compounds

EFFECTIVE-CORE POTENTIALS | ADJUSTED PSEUDOPOTENTIALS | METAL COMPOUNDS | SPIN-ORBIT INTERACTION | NMR CHEMICAL-SHIFTS | ENERGY-CONSISTENT PSEUDOPOTENTIALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | REGULAR APPROXIMATION | BASIS-SETS | DENSITY-FUNCTIONAL THEORY | AB-INITIO PSEUDOPOTENTIALS | Density functionals | Atoms | Usage | Chemical properties | Carbon compounds

Journal Article

Physics Letters B, ISSN 0370-2693, 07/2007, Volume 650, Issue 4, pp. 244 - 248

We present a first attempt to experimentally extract an effective strong coupling constant that we define to be a low extension of a previous definition by S....

SPIN STRUCTURE | NUCLEON | QUANTUM CHROMODYNAMICS | QCD | PHYSICS, MULTIDISCIPLINARY | ALGEBRA | PROTON | EFFECTIVE CHARGES | G(N) | BJORKEN SUM-RULE | SCATTERING

SPIN STRUCTURE | NUCLEON | QUANTUM CHROMODYNAMICS | QCD | PHYSICS, MULTIDISCIPLINARY | ALGEBRA | PROTON | EFFECTIVE CHARGES | G(N) | BJORKEN SUM-RULE | SCATTERING

Journal Article

JOURNAL OF PHYSICAL CHEMISTRY C, ISSN 1932-7447, 02/2019, Volume 123, Issue 6, pp. 3682 - 3686

We have studied the (0001) surface of 2H-MoS2 by means of helium-atom scattering (HAS). The electron-phonon coupling constant, A, of this system has been...

MONOLAYER MOS2 | EFFECTIVE-MASS | CONDUCTIVITY | MOBILITY | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | DIFFRACTION | NANOSCIENCE & NANOTECHNOLOGY | TRANSITION-TEMPERATURE

MONOLAYER MOS2 | EFFECTIVE-MASS | CONDUCTIVITY | MOBILITY | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | DIFFRACTION | NANOSCIENCE & NANOTECHNOLOGY | TRANSITION-TEMPERATURE

Journal Article

Physical Review D - Particles, Fields, Gravitation and Cosmology, ISSN 1550-7998, 09/2009, Volume 80, Issue 6

The quantization of Einstein-Maxwell theory with a cosmological constant is considered. We obtain all logarithmically divergent terms in the one-loop effective...

ONE-LOOP DIVERGENCES | FIELD-THEORY | BEHAVIOR | ASTRONOMY & ASTROPHYSICS | SCALE | REGULARIZATION | NONRENORMALIZABILITY | DEWITT EFFECTIVE ACTION | RENORMALIZATION | DEPENDENCE | PHYSICS, PARTICLES & FIELDS | Physics - High Energy Physics - Theory

ONE-LOOP DIVERGENCES | FIELD-THEORY | BEHAVIOR | ASTRONOMY & ASTROPHYSICS | SCALE | REGULARIZATION | NONRENORMALIZABILITY | DEWITT EFFECTIVE ACTION | RENORMALIZATION | DEPENDENCE | PHYSICS, PARTICLES & FIELDS | Physics - High Energy Physics - Theory

Journal Article

Journal of High Energy Physics, ISSN 1029-8479, 04/2015, Volume 2015, Issue 6

We show that the effective coupling constants τ of supersymmetric gauge theories described by hyperelliptic curves do not distinguish between the lattices of...

Mathematics - Algebraic Geometry | High Energy Physics | Supersymmetric Effective Theories | Nuclear and High Energy Physics | Theory | String Duality | High Energy Physics - Theory | Supersymmetry and Duality | Nonperturbative Effects

Mathematics - Algebraic Geometry | High Energy Physics | Supersymmetric Effective Theories | Nuclear and High Energy Physics | Theory | String Duality | High Energy Physics - Theory | Supersymmetry and Duality | Nonperturbative Effects

Journal Article

Journal of High Energy Physics, ISSN 1126-6708, 6/2015, Volume 2015, Issue 6, pp. 1 - 6

We show that the effective coupling constants τ of supersymmetric gauge theories described by hyperelliptic curves do not distinguish between the lattices of...

Supersymmetric Effective Theories | String Duality | Quantum Physics | Quantum Field Theories, String Theory | Classical and Quantum Gravitation, Relativity Theory | Supersymmetry and Duality | Physics | Nonperturbative Effects | Elementary Particles, Quantum Field Theory | GAUGE-THEORIES | SYMMETRY | DUALITY | PHYSICS, PARTICLES & FIELDS | Supersymmetry | Gauge theory | Yang-Mills theory | Lattices | Texts | Constants | Coupling | Strings

Supersymmetric Effective Theories | String Duality | Quantum Physics | Quantum Field Theories, String Theory | Classical and Quantum Gravitation, Relativity Theory | Supersymmetry and Duality | Physics | Nonperturbative Effects | Elementary Particles, Quantum Field Theory | GAUGE-THEORIES | SYMMETRY | DUALITY | PHYSICS, PARTICLES & FIELDS | Supersymmetry | Gauge theory | Yang-Mills theory | Lattices | Texts | Constants | Coupling | Strings

Journal Article

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 07/2016, Volume 18, Issue 27, pp. 18365 - 18380

A new strategy based on orthogonal valence-bond analysis of the wave function combined with intermediate Hamiltonian theory has been applied to the evaluation...

EXCHANGE INTERACTIONS | BINUCLEAR COMPLEXES | CONFIGURATION-INTERACTION | NATIVE INTERMEDIATE | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | EFFECTIVE-HAMILTONIANS | ENERGY DIFFERENCES | CHEMISTRY, PHYSICAL | HEISENBERG EXCHANGE | COMPLETE ACTIVE SPACE | COPPER(II) DIMERS

EXCHANGE INTERACTIONS | BINUCLEAR COMPLEXES | CONFIGURATION-INTERACTION | NATIVE INTERMEDIATE | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | EFFECTIVE-HAMILTONIANS | ENERGY DIFFERENCES | CHEMISTRY, PHYSICAL | HEISENBERG EXCHANGE | COMPLETE ACTIVE SPACE | COPPER(II) DIMERS

Journal Article

PHYSICS LETTERS B, ISSN 0370-2693, 07/2008, Volume 665, Issue 5, pp. 349 - 351

We present a new extraction of the effective strong coupling constant alpha(s,g1) (Q(2)). The result agrees with a previous determination and extends the...

BEHAVIOR | ALGEBRA | SUM-RULE | PHYSICS, NUCLEAR | PROTON | NUCLEON | QUANTUM CHROMODYNAMICS | QCD | ASTRONOMY & ASTROPHYSICS | EFFECTIVE CHARGES | G(N) | SCATTERING | PHYSICS, PARTICLES & FIELDS

BEHAVIOR | ALGEBRA | SUM-RULE | PHYSICS, NUCLEAR | PROTON | NUCLEON | QUANTUM CHROMODYNAMICS | QCD | ASTRONOMY & ASTROPHYSICS | EFFECTIVE CHARGES | G(N) | SCATTERING | PHYSICS, PARTICLES & FIELDS

Journal Article

AIP Conference Proceedings, ISSN 0094-243X, 2014, Volume 1625, Issue 1, pp. 209 - 211

The QCD origin of the NJL model is re-analysed by considering the gluon condensate of order two . The key point is the treatment of the gluon...

gluon condensate | Effective model for QCD | Nambu-Jona-Lasinio | gluon mass | PHYSICS OF ELEMENTARY PARTICLES AND FIELDS | QUANTUM CHROMODYNAMICS | QUARKS | GLUONS | COUPLING CONSTANTS | COMPARATIVE EVALUATIONS | QUARK-QUARK INTERACTIONS | GLUON CONDENSATION

gluon condensate | Effective model for QCD | Nambu-Jona-Lasinio | gluon mass | PHYSICS OF ELEMENTARY PARTICLES AND FIELDS | QUANTUM CHROMODYNAMICS | QUARKS | GLUONS | COUPLING CONSTANTS | COMPARATIVE EVALUATIONS | QUARK-QUARK INTERACTIONS | GLUON CONDENSATION

Conference Proceeding

Journal of Chemical Physics, ISSN 0021-9606, 01/2014, Volume 140, Issue 2, p. 024319

The (1)J(CC) and (1)J(CH) spin-spin coupling constants have been calculated by means of density functional theory (DFT) for a set of derivatives of aliphatic...

EFFECTIVE-CORE POTENTIALS | MOLECULAR CALCULATIONS | ORBIT | NMR CHEMICAL-SHIFTS | ENERGY-CONSISTENT PSEUDOPOTENTIALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | REGULAR APPROXIMATION | BASIS-SETS | DENSITY-FUNCTIONAL THEORY | AB-INITIO PSEUDOPOTENTIALS | Cadmium | Organometallic compounds | Constants | Nuclei (nuclear physics) | Aliphatic hydrocarbons | Derivatives | Aliphatic compounds | Relativistic effects | Spin-spin coupling | Coupling (molecular) | Mathematical analysis | Relativism | Density functional theory | ORGANOMETALLIC COMPOUNDS | HYDROCARBONS | SPIN | APPROXIMATIONS | DENSITY FUNCTIONAL METHOD | ATOMIC AND MOLECULAR PHYSICS | HYBRIDIZATION | HALOGENS | SIMULATION | RELATIVISTIC RANGE | HAMILTONIANS | COUPLING CONSTANTS | LIGHT NUCLEI

EFFECTIVE-CORE POTENTIALS | MOLECULAR CALCULATIONS | ORBIT | NMR CHEMICAL-SHIFTS | ENERGY-CONSISTENT PSEUDOPOTENTIALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | REGULAR APPROXIMATION | BASIS-SETS | DENSITY-FUNCTIONAL THEORY | AB-INITIO PSEUDOPOTENTIALS | Cadmium | Organometallic compounds | Constants | Nuclei (nuclear physics) | Aliphatic hydrocarbons | Derivatives | Aliphatic compounds | Relativistic effects | Spin-spin coupling | Coupling (molecular) | Mathematical analysis | Relativism | Density functional theory | ORGANOMETALLIC COMPOUNDS | HYDROCARBONS | SPIN | APPROXIMATIONS | DENSITY FUNCTIONAL METHOD | ATOMIC AND MOLECULAR PHYSICS | HYBRIDIZATION | HALOGENS | SIMULATION | RELATIVISTIC RANGE | HAMILTONIANS | COUPLING CONSTANTS | LIGHT NUCLEI

Journal Article

Modern Physics Letters B, ISSN 0217-9849, 07/2016, Volume 30, Issue 19, p. 1650240

In this paper, the equilibrium properties of spin-1 Blume–Capel model are studied by using constant-coupling approximation. The formulation is based on...

critical phenomena | Blume-Capel model | Phase transitions | uniaxial anisotropy | PHYSICS, CONDENSED MATTER | STATES | PHYSICS, APPLIED | BEHAVIOR | PHYSICS, MATHEMATICAL | CLUSTER-VARIATION METHOD | TRANSITION | ALLOYS | ISING-MODEL | SYSTEMS | PATH PROBABILITY METHOD | EFFECTIVE-FIELD | PHASE-DIAGRAMS

critical phenomena | Blume-Capel model | Phase transitions | uniaxial anisotropy | PHYSICS, CONDENSED MATTER | STATES | PHYSICS, APPLIED | BEHAVIOR | PHYSICS, MATHEMATICAL | CLUSTER-VARIATION METHOD | TRANSITION | ALLOYS | ISING-MODEL | SYSTEMS | PATH PROBABILITY METHOD | EFFECTIVE-FIELD | PHASE-DIAGRAMS

Journal Article

Theoretical and Mathematical Physics, ISSN 0040-5779, 3/2017, Volume 190, Issue 3, pp. 431 - 438

The renormalized coupling constants g 2k that enter the equation of state and determine nonlinear susceptibilities of the system have universal values g 2k *...

pseudo- ε -expansion | effective coupling constant | Theoretical, Mathematical and Computational Physics | Ising model | Applications of Mathematics | renormalization group | Physics | nonlinear susceptibility | pseudo-ε-expansion

pseudo- ε -expansion | effective coupling constant | Theoretical, Mathematical and Computational Physics | Ising model | Applications of Mathematics | renormalization group | Physics | nonlinear susceptibility | pseudo-ε-expansion

Journal Article

THEORETICAL AND MATHEMATICAL PHYSICS, ISSN 0040-5779, 03/2017, Volume 190, Issue 3, pp. 431 - 438

The renormalized coupling constants g(2k) that enter the equation of state and determine nonlinear susceptibilities of the system have universal values...

effective coupling constant | PHYSICS, MULTIDISCIPLINARY | pseudo-epsilon-expansion | STATE | LIMIT | PHYSICS, MATHEMATICAL | nonlinear susceptibility | CRITICAL EXPONENTS | DIMENSIONS | N-VECTOR MODEL | ISING-MODEL | Ising model | renormalization group | EQUATION | HIGH-TEMPERATURE SERIES

effective coupling constant | PHYSICS, MULTIDISCIPLINARY | pseudo-epsilon-expansion | STATE | LIMIT | PHYSICS, MATHEMATICAL | nonlinear susceptibility | CRITICAL EXPONENTS | DIMENSIONS | N-VECTOR MODEL | ISING-MODEL | Ising model | renormalization group | EQUATION | HIGH-TEMPERATURE SERIES

Journal Article

NUCLEAR PHYSICS B, ISSN 0550-3213, 11/1998, Volume 534, Issue 1-2, pp. 202 - 222

The free energy of the maximally supersymmetric SU(N) gauge theory at temperature T is expected to scale, in the large-N limit, as (NT4)-T-2 times a function...

string theory | threebranes | Anti-de Sitter space | SUPERGRAVITY | large-N limit | D-INSTANTONS | SINGULARITIES | DYONIC BLACK-HOLES | supersymmetric Yang-Mills theory | P-BRANES | ONE-LOOP | ENERGY EFFECTIVE ACTIONS | ABSORPTION | black holes | ENTROPY | PHYSICS, PARTICLES & FIELDS

string theory | threebranes | Anti-de Sitter space | SUPERGRAVITY | large-N limit | D-INSTANTONS | SINGULARITIES | DYONIC BLACK-HOLES | supersymmetric Yang-Mills theory | P-BRANES | ONE-LOOP | ENERGY EFFECTIVE ACTIONS | ABSORPTION | black holes | ENTROPY | PHYSICS, PARTICLES & FIELDS

Journal Article

PHYSICS LETTERS B, ISSN 0370-2693, 07/2012, Volume 713, Issue 4-5, pp. 439 - 446

We investigate the parity-violating pi NN Yukawa coupling constant h(pi NN)(1) within the framework of the SU(2) chiral quark-soliton model, based on the Delta...

SKYRME MODEL | INSTANTON VACUUM | PHYSICS, MULTIDISCIPLINARY | FIELD-THEORY | SEARCH | NUCLEON COUPLINGS | DECAYS | Chiral quark-soliton model | F-18 | Effective weak chiral Lagrangian | Derivative expansion | RULE | Parity-violating pi NN coupling constant

SKYRME MODEL | INSTANTON VACUUM | PHYSICS, MULTIDISCIPLINARY | FIELD-THEORY | SEARCH | NUCLEON COUPLINGS | DECAYS | Chiral quark-soliton model | F-18 | Effective weak chiral Lagrangian | Derivative expansion | RULE | Parity-violating pi NN coupling constant

Journal Article

Communications in Theoretical Physics, ISSN 0253-6102, 10/2013, Volume 60, Issue 4, pp. 479 - 484

A new determination of the Lambda-nucleon coupling constants in relativistic mean field theory is presented by optimizing both hyperon binding energy and...

single particle spectra | effective Lambda-nucleon interaction | relativistic mean field theory | HYPERNUCLEI | SPECTROSCOPY | PHYSICS, MULTIDISCIPLINARY | SIGMA | STATE

single particle spectra | effective Lambda-nucleon interaction | relativistic mean field theory | HYPERNUCLEI | SPECTROSCOPY | PHYSICS, MULTIDISCIPLINARY | SIGMA | STATE

Journal Article

Physics Letters B, ISSN 0370-2693, 07/2012, Volume 713, Issue 4-5, pp. 439 - 446

We investigate the parity-violating Yukawa coupling constant within the framework of the SU(2) chiral quark–soliton model, based on the effective weak...

Effective weak chiral Lagrangian | Parity-violating πNN coupling constant | Chiral quark–soliton model | Derivative expansion | Chiral quark-soliton model

Effective weak chiral Lagrangian | Parity-violating πNN coupling constant | Chiral quark–soliton model | Derivative expansion | Chiral quark-soliton model

Journal Article

Journal of Computational Chemistry, ISSN 0192-8651, 12/2007, Volume 28, Issue 16, pp. 2559 - 2568

We study the performance of different approaches that combine multiconfigurational wavefunctions with correlation functionals for the calculation of magnetic...

molecular complexes | multiconfigurational self‐consistent‐field | biradicals | magnetic coupling constants | antiferromagnetic solids | density functional theory | SINGLET-TRIPLET GAP | multiconfigurational self-consistent-field | AB-INITIO | NUMERICAL-INTEGRATION TECHNIQUES | CHEMISTRY, MULTIDISCIPLINARY | 2-BODY DENSITY FUNCTIONALS | IRON-SULFUR CLUSTERS | CONFIGURATION-INTERACTION CALCULATION | EFFECTIVE EXCHANGE INTEGRALS | CORRELATION-ENERGY COMPONENT | BROKEN SYMMETRY APPROACH | TOP PAIR DENSITY

molecular complexes | multiconfigurational self‐consistent‐field | biradicals | magnetic coupling constants | antiferromagnetic solids | density functional theory | SINGLET-TRIPLET GAP | multiconfigurational self-consistent-field | AB-INITIO | NUMERICAL-INTEGRATION TECHNIQUES | CHEMISTRY, MULTIDISCIPLINARY | 2-BODY DENSITY FUNCTIONALS | IRON-SULFUR CLUSTERS | CONFIGURATION-INTERACTION CALCULATION | EFFECTIVE EXCHANGE INTEGRALS | CORRELATION-ENERGY COMPONENT | BROKEN SYMMETRY APPROACH | TOP PAIR DENSITY

Journal Article

No results were found for your search.

Cannot display more than 1000 results, please narrow the terms of your search.