PACS Reg30

PACS 2010 Regular Edition—Sec. 30

31. Electronic structure of atoms and molecules: theory
31.10.+z Theory of electronic structure, electronic transitions, and chemical binding (for theory and mathematical methods applied to electronic structure of biomolecules, see 87.10.-e)
31.15.-p Calculations and mathematical techniques in atomic and molecular physics (see also 02.70.-c Computational techniques, in mathematical methods in physics)
31.15.A- Ab initio calculations High-precision calculations for few-electron (or few-body) atomic systems Electronic structure and bonding characteristics Excitation energies and lifetimes; oscillator strengths
31.15.aj Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure Relativistic configuration interaction (CI) and many-body perturbation calculations
31.15.ap Polarizabilities and other atomic and molecular properties Strongly correlated electron systems: generalized tight-binding method Molecule transport characteristics; molecular dynamics; electronic structure of polymers
31.15.B- Approximate calculations Statistical model calculations (including Thomas-Fermi and Thomas-Fermi-Dirac models)
31.15.bu Semi-empirical and empirical calculations (differential overlap, Hückel, PPP methods, etc.) Coupled-cluster theory
31.15.E- Density-functional theory Hohenberg-Kohn theorem and formal mathematical properties, completeness theorems Time-dependent density functional theory Exchange-correlation functionals (in current density functional theory)
31.15.ej Spin-density functionals
31.15.em Corrections for core-spin polarization, surface effects, etc.
31.15.ep Variational particle-number approach Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies)
31.15.V- Electron correlation calculations for atoms, ions and molecules Electron correlation calculations for atoms and ions: ground state
31.15.vj Electron correlation calculations for atoms and ions: excited states Electron correlation calculations for diatomic molecules
31.15.vq Electron correlation calculations for polyatomic molecules
31.15.X- Alternative approaches
31.15.xf Finite-difference schemes
31.15.xg Semiclassical methods
31.15.xh Group-theoretical methods (see also 02.20.-a Group theory in mathematical methods in physics)
31.15.xj Hyperspherical methods
31.15.xk Path-integral methods
31.15.xm Quasiparticle methods
31.15.xp Perturbation theory
31.15.xr Self-consistent-field methods
31.15.xt Variational techniques
31.15.xv Molecular dynamics and other numerical methods (for simulation techniques for biomolecules, see 87.15.ak, ap)
31.15.xw Valence bond calculations
31.30.-i Corrections to electronic structure (see also 03.30.+p Special relativity; for exotic atoms and molecules, see 36.10.-k; for applications of density-functional theory, see
31.30.Gs Hyperfine interactions and isotope effects (see also 32.10.Fn Fine and hyperfine structure)
31.30.J- Relativistic and quantum electrodynamic (QED) effects in atoms, molecules, and ions
31.30.jc Relativistic corrections to atomic structure and properties
31.30.jd Relativistic corrections due to negative-energy states or processes
31.30.jf QED calculations of level energies, transition frequencies, fine structure intervals (radiative corrections, self-energy, vacuum polarization, etc.)
31.30.jg QED corrections to parity nonconserving transition amplitudes and CP violations
31.30.jh QED corrections to long-range and weak interactions
31.30.jn QED corrections to electric dipole moments and other atomic properties Electron electric dipole moment
31.30.jr QED corrections (Lamb shift) in muonic hydrogen and deuterium (see also 36.10.Ee Muonium, muonic atoms and molecules)
31.30.js Corrections to bound-electron g factor
31.30.jx Nonrelativistic limits of Dirac-Fock calculations
31.30.jy Higher-order effective Hamiltonians
31.30.jz Decay rates of hydrogen-antihydrogen quasimolecules (for exotic atoms and molecules, see 36.10.-k)
31.50.-x Potential energy surfaces (for potential energy surfaces for chemical reactions, see 82.20.Kh; for collisions, see 34.20.-b)
31.50.Bc Potential energy surfaces for ground electronic states
31.50.Df Potential energy surfaces for excited electronic states
31.50.Gh Surface crossings, non-adiabatic couplings
31.70.-f Effects of atomic and molecular interactions on electronic structure (see also section 34 Atomic and molecular collision processes and interactions)
31.70.Dk Environmental and solvent effects
31.70.Hq Time-dependent phenomena: excitation and relaxation processes, and reaction rates (for chemical kinetics aspects, see 82.20.Rp)
31.70.Ks Molecular solids
31.90.+s Other topics in the theory of the electronic structure of atoms and molecules (restricted to new topics in section 31)
32. Atomic properties and interactions with photons (for quantum chaos, see 05.45.Mt; for standards of calibration, see 06.20.fb; for relativistic and quantum electrodynamic effects, see 31.30.J-)
32.10.-f Properties of atoms (for astrophysical applications, see 95.30.Ky)
32.10.Bi Atomic masses, mass spectra, abundances, and isotopes (for mass spectroscopy, see 07.75.+h in instruments, and 82.80.Ms, Nj, Rt in physical chemistry and chemical physics)
32.10.Dk Electric and magnetic moments, polarizabilities
32.10.Ee Magnetic bound states, magnetic trapping of Rydberg states
32.10.Fn Fine and hyperfine structure (see also 31.30.Gs Hyperfine interactions and isotope effects)
32.10.Hq Ionization potentials, electron affinities
32.30.-r Atomic spectra (see also 78.47.J- Ultrafast spectroscopy (<1 psec) in condensed matter and 82.53.Kp Coherent spectroscopy of atoms and molecules in physical chemistry and chemical physics)
32.30.Bv Radio-frequency, microwave, and infrared spectra
32.30.Dx Magnetic resonance spectra
32.30.Jc Visible and ultraviolet spectra
32.30.Rj X-ray spectra
32.50.+d Fluorescence, phosphorescence (including quenching)
32.60.+i Zeeman and Stark effects
32.70.-n Intensities and shapes of atomic spectral lines (see also 31.15.-p Calculations and mathematical techniques)
32.70.Cs Oscillator strengths, lifetimes, transition moments
32.70.Fw Absolute and relative intensities
32.70.Jz Line shapes, widths, and shifts
32.80.-t Photoionization and excitation
32.80.Aa Inner-shell excitation and ionization
32.80.Ee Rydberg states
32.80.Fb Photoionization of atoms and ions (for fluorescence yield, see 32.50.+d)
32.80.Gc Photodetachment of atomic negative ions
32.80.Hd Auger effect (including Coster-Krönig transitions) (for Auger effect in condensed matter physics, see 79.20.Fv)
... ... ... Mechanical effects of light on atoms, molecules, and ions, see 37.10.Vz
... ... ... Atom cooling methods, traps and guides, see 37.10.De and 37.10.Gh
... ... ... Atoms in optical lattices, see 37.10.Jk
32.80.Qk Coherent control of atomic interactions with photons
32.80.Rm Multiphoton ionization and excitation to highly excited states
32.80.Wr Other multiphoton processes
32.80.Xx Level crossing and optical pumping
32.80.Zb Autoionization
32.90.+a Other topics in atomic properties and interactions of atoms with photons (restricted to new topics in section 32)
33. Molecular properties and interactions with photons
33.15.-e Properties of molecules (see also section 31, Electronic structure of atoms and molecules: theory; for molecules of interest in astrophysics, see 95.30.Ky; for structure and properties of biomolecules, see 87.15.-v)
33.15.Bh General molecular conformation and symmetry; stereochemistry
33.15.Dj Interatomic distances and angles
33.15.Fm Bond strengths, dissociation energies
33.15.Hp Barrier heights (internal rotation, inversion, rotational isomerism, conformational dynamics)
33.15.Kr Electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility
33.15.Mt Rotation, vibration, and vibration-rotation constants
33.15.Pw Fine and hyperfine structure
33.15.Ry Ionization potentials, electron affinities, molecular core binding energy
33.15.Ta Mass spectra
33.15.Vb Correlation times in molecular dynamics
33.20.-t Molecular spectra (see also 78.47.J- Ultrafast spectroscopy (<1 psec) in condensed matter and 82.53.Kp Coherent spectroscopy of atoms and molecules; for chemical analytical methods using spectroscopy, see 82.80.Dx, Gk, Ha in physical chemistry; 87.64.-t Spectroscopic and microscopic techniques in biological physics; for spectra of macromolecules and polymer molecules, see 36.20.Kd)
33.20.Bx Radio-frequency and microwave spectra
33.20.Ea Infrared spectra
33.20.Fb Raman and Rayleigh spectra (including optical scattering)
33.20.Kf Visible spectra
33.20.Lg Ultraviolet spectra
33.20.Ni Vacuum ultraviolet spectra
33.20.Rm X-ray spectra
33.20.Sn Rotational analysis
33.20.Tp Vibrational analysis
33.20.Vq Vibration-rotation analysis
33.20.Wr Vibronic, rovibronic, and rotation-electron-spin interactions
33.20.Xx Spectra induced by strong-field or attosecond laser irradiation
33.25.+k Nuclear resonance and relaxation (see also 76.60.-k Nuclear magnetic resonance and relaxation in condensed matter; 82.56.-b Nuclear magnetic resonance in physical chemistry and chemical physics; 87.80.Lg Magnetic and paramagnetic resonance in biological physics)
33.35.+r Electron resonance and relaxation (see also 76.30.-v Electron paramagnetic resonance and relaxation in condensed matter)
33.40.+f Multiple resonances (including double and higher-order resonance processes, such as double nuclear magnetic resonance, electron double resonance, and microwave optical double resonance) (see also 76.70.-r Magnetic double resonances and cross effects in condensed matter)
33.45.+x Mössbauer spectra (see also 76.80.+y Mössbauer effect; other γ-ray spectroscopy in condensed matter; for biophysical applications, see 87.64.kx; for chemical analysis applications, see 82.80.Ej)
33.50.-j Fluorescence and phosphorescence; radiationless transitions, quenching (intersystem crossing, internal conversion) (for energy transfer, see also section 34; for biophysical applications, see 87.64.kv)
33.50.Dq Fluorescence and phosphorescence spectra
33.50.Hv Radiationless transitions, quenching
33.55.+b Optical activity and dichroism
33.57.+c Magneto-optical and electro-optical spectra and effects (for electro- and magneto-optical effects in condensed matter spectroscopy, see 78.20.Jq, and 78.20.Ls, respectively)
33.60.+q Photoelectron spectra (for biophysical applications, see 87.64.ks)
33.70.-w Intensities and shapes of molecular spectral lines and bands
33.70.Ca Oscillator and band strengths, lifetimes, transition moments, and Franck-Condon factors
33.70.Fd Absolute and relative line and band intensities
33.70.Jg Line and band widths, shapes, and shifts
33.80.-b Photon interactions with molecules (see also 42.50.-p Quantum optics)
33.80.Be Level crossing and optical pumping
33.80.Eh Autoionization, photoionization, and photodetachment
33.80.Gj Diffuse spectra; predissociation, photodissociation
... ... ... Slowing, cooling, and trapping of molecules, see 37.10.Mn and 37.10.Pq
33.80.Rv Multiphoton ionization and excitation to highly excited states (e.g., Rydberg states)
33.80.Wz Other multiphoton processes
33.90.+h Other topics in molecular properties and interactions with photons (restricted to new topics in section 33)
34. Atomic and molecular collision processes and interactions (for atomic, molecular, and ionic collisions in plasma, see 52.20.Hv; for atoms and molecules of astrophysical interest, see 95.30.Dr, Ft; see also 98.38.Bn and 98.58.Bz in interstellar media in astronomy; 87.15.K- Molecular interactions, membrane-protein interactions in biological physics)
34.10.+x General theories and models of atomic and molecular collisions and interactions (including statistical theories, transition state, stochastic and trajectory models, etc.)
34.20.-b Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions (see also 82.20.Kh Potential energy surfaces for reactions; for potential energy surfaces in electronic structure calculations, see 31.50.-x)
34.20.Cf Interatomic potentials and forces
34.20.Gj Intermolecular and atom-molecule potentials and forces
34.35.+a Interactions of atoms and molecules with surfaces (see also 79.77.+g Coulomb explosion)
34.50.-s Scattering of atoms and molecules
34.50.Bw Energy loss and stopping power
34.50.Cx Elastic; ultracold collisions
34.50.Ez Rotational and vibrational energy transfer
34.50.Fa Electronic excitation and ionization of atoms (including beam-foil excitation and ionization)
34.50.Gb Electronic excitation and ionization of molecules
34.50.Lf Chemical reactions
34.50.Rk Laser-modified scattering and reactions
34.70.+e Charge transfer (for charge transfer in biological systems, see 82.39.Jn in physical chemistry)
34.80.-i Electron and positron scattering
34.80.Bm Elastic scattering
34.80.Dp Atomic excitation and ionization
34.80.Gs Molecular excitation and ionization
34.80.Ht Dissociation and dissociative attachment
34.80.Lx Recombination, attachment, and positronium formation
34.80.Nz Spin dependence of cross sections; polarized beam experiments
34.80.Pa Coherence and correlation
34.80.Qb Laser-modified scattering
34.80.Uv Positron scattering
34.90.+q Other topics in atomic and molecular collision processes and interactions (restricted to new topics in section 34)
36. Exotic atoms and molecules; macromolecules; clusters
36.10.-k Exotic atoms and molecules (containing mesons, antiprotons and other unusual particles)
36.10.Dr Positronium (see also 82.30.Gg Positronium chemistry)
36.10.Ee Muonium, muonic atoms and molecules [see also 31.30.jr QED corrections (Lamb shift) in muonic hydrogen and deuterium]
36.10.Gv Mesonic, hyperonic and antiprotonic atoms and molecules
36.20.-r Macromolecules and polymer molecules
36.20.Cw Molecular weights, dispersity
36.20.Ey Conformation (statistics and dynamics)
36.20.Fz Constitution (chains and sequences)
36.20.Hb Configuration (bonds, dimensions)
36.20.Kd Electronic structure and spectra
36.20.Ng Vibrational and rotational structure, infrared and Raman spectra
36.40.-c Atomic and molecular clusters (see also 61.46.-w Nanoscale materials in condensed matter)
36.40.Cg Electronic and magnetic properties of clusters
36.40.Ei Phase transitions in clusters
36.40.Gk Plasma and collective effects in clusters
36.40.Jn Reactivity of clusters
36.40.Mr Spectroscopy and geometrical structure of clusters
36.40.Qv Stability and fragmentation of clusters
36.40.Sx Diffusion and dynamics of clusters
36.40.Vz Optical properties of clusters
36.40.Wa Charged clusters
36.90.+f Other topics in exotic atoms and molecules; macromolecules; clusters (restricted to new topics in section 36)
37. Mechanical control of atoms, molecules, and ions (see also 82.37.Gk STM and AFM manipulations of a single molecule in physical chemistry and chemical physics; for atom manipulation in nanofabrication and processing, see 81.16.Ta; see also 03.75.-b Matter waves)
37.10.-x Atom, molecule, and ion cooling methods (see also 87.80.Cc Optical trapping in biophysical techniques)
37.10.De Atom cooling methods
37.10.Gh Atom traps and guides
37.10.Jk Atoms in optical lattices
37.10.Mn Slowing and cooling of molecules
37.10.Pq Trapping of molecules
37.10.Rs Ion cooling
37.10.Ty Ion trapping
37.10.Vz Mechanical effects of light on atoms, molecules, and ions
37.20.+j Atomic and molecular beam sources and techniques
37.25.+k Atom interferometry techniques (see also 03.75.Dg Atom and neutron interferometry in matter waves)
37.30.+i Atoms, molecules, and ions in cavities (see also 42.50.Pq Cavity quantum electrodynamics; micromasers)
37.90.+j Other topics in mechanical control of atoms, molecules, and ions (restricted to new topics in section 37)


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