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ACRONYMS USED IN THEORETICAL CHEMISTRY

Please follow the alphabetical links below to each acronym on file.

 

A B C D E F G H I J K L M N
O P Q R S T U V W X Y Z c 2

R

R (1) reactance (matrix method in scattering calculations) - J.C. Light and R.B. Walker, J. Chem. Phys., 65, 4272 (1976) (2) rotational (energy, often used in the context of energy transfer or in RRKM calculations)
R-CNDO/1X relativistic complete neglect of differential overlap (method)
R-GVB resonating-generalized valence bond (wave function)
R-MR-CI restricted-multireference-CI
R-R rotational-to-rotational (energy transfer)
R-T rotational-to-translational (energy transfer)
R-V rotational-to-vibrational (energy transfer)
RAA rigid-atom approxn. (in electronic structure calcns.)
RADW rotationally-adiabatic-distorted-wave (approximation for reactive scattering calculations) - J.N.L. Connor, in The Theory of Chemical Reaction Dynamics, edited by D.C. Clary, (D. Reidel, Dordrecht, 1986), p. 247
RAM (1) reference-system average Mayer-function (in perturbation theory) (2) renormalized atom model (for electronic-structure calcns.)
RAPW relativistic augmented plane wave
RAS restricted active space (wave function)
RASW relativistic augmented spherical wave method
RATM renormalized average t-matrix (for density-of-states calcns.)
RATTLE "velocity" version of the SHAKE algorithm for molecular dynamics calculations - H.C. Andersen, J. Comput. Phys., 72, 2384 (1980)
RB renormalized band (method in electronic-structure calcns.)
RBA refined Born approximation (for atom-molecule collisions)
RBM rigid band model
RC (1) radical-complex (mechanism) (2) reaction coordinate
RC(XI) (fully) correlated relativistic local-density
RCHF relaxed-core Hartree-Fock (approxn. in calcns. on molecular K-shell excitation spectra)
RCI (1) relativistic configuration interaction (2) restricted configuration interaction
RCIOSA reactive classical-infinite-order-sudden approxn.
RCISD restricted CI (with) single (and) double (excitations)
RCM rotated-coordinate method
RCNDO Rydberg CNDO
RCNDO/S Rydberg CNDO/screened
RCS recoupled centrifugal sudden (approxn., in molecular scattering)
RCSF reference configuration-state function
RDEQ reduced dimensionality exact quantum (method for reactive scattering) - G.C. Schatz, in The Theory of Chemical Reaction Dynamics, edited by D.C. Clary, (D. Reidel, Dordrecht, 1986), p. 1
RDF (1) restricted Dirac-Fock (quantum calcn. method) (2) radial distribution function (mainly in neutron and X-ray scattering, and in the statistical mechanics of fluids)- eg, D.A. McQuarrie, Statistical Mechanics (Harper and Row, New York, 1976)
RDGTO (back-)rotated distributed gaussian-type orbital
RDO reduced density operator
RDQ reduced-dimensionality quantum (calcn. method)
RDW relativistic distorted wave
RE (1) recoupled states (in orbiting resonances calcns. in atom-mol. inelastic scattering) - K. McLenithan and D. Secrest, J. Chem. Phys., 80, 2480 (1984) (2) relativistic Eikonal
RECA regional energy convergence approxn. (in total energies calcns.)
RECP relativistic effective core potential
RECP-CVC relativistic effective-core potential with core-valence correlation
REMPI resonantly enhanced multiphoton ionisation
REOM reduced equations of motion (method in molecular-scattering calcns.)
REP relativistic effective potential
REPE resonance energy per pi electron
RESPA reference system propagator algorithm - M. Tuckerman, B. J. Berne, and A. Rossi, J. Chem. Phys. 94, 1465 (1991)
REV ray eigenvector (a wave function)
REX relativistically parametrized extended H�ckel
RFA renormalized free atom (model, in band-structure calcns.)
RFBCM random-field Blume-Capel model (hamiltonian for magnetic system)
RHF (1) relativistic-Hartree-Fock (2) (spin)-restricted Hartree-Fock method for the SCF calculation for open-shell molecules- C. C. J. Roothaan, Rev. Mod. Phys., 32, 179 (1960) (3) Roothaan-Hartree-Fock
RHF-HE half-electron method for open shell systems using a closed shell wavefunction - M. J. S. Dewar, J. R. Hashmall, C. G. Venier, J. Am. Chem. Soc., 90, 1953 (1968)
RHF SP restricted Hartree Fock spin polarization
RHFDZ restricted Hartree-Fock calculation with a double zeta basis set
RHFO relativistic Hartree-Fock one-channel (for scattering)
RHFR (1) relativistic Hartree-Fock-Roothaan (2) restricted Hartree-Fock-Roothaan
RHFS (1) relativistic Hartree-Fock-Slater (2) restricted Hartree-Fock-Slater
RHFT relativistic Hartree-Fock two-channel (for scattering)
RHO reduced hamiltonian orbital method
RHT restricted H�ckel method
RINDO Rydberg intermediate neglect of differential overlap
RIOS reactive infinite-order sudden (approximation for reactive scattering) (see RIOSA)
RIOSA (1) reactive infinite-order sudden approximation (method for reactive scattering) - M. Baer and D.J. Kouri, in The Theory of Chemical Reaction Dynamics, edited by D.C. Clary, (D. Reidel, Dordrecht, 1986), p. 167 (2) rotational infinite order sudden approxn.
RISM reference interaction site model (for mol. fluids)
RKB restricted kinetic balance (method in calcns. of wave functions and energies)
RKKR-GF relativistic Koringa-Kohn-Rostoker Green function
RKKY Ruderman-Kittel-Kasuya-Yoshida (indirect electron exchange mechanism)
RKR Rydberg-Klein-Rees method for determining potential energy curves - J.T. Vanderslice, E.A. Mason, W.G. Maisch, and E.R. Lippincott, J. Mol. Spectrosc., 3, 17 (1959)
RKRV Rydberg-Klein-Rees-Vanderslice
RKRVL Rydberg-Klein-Rees-Vanderslice-Lakshman (for potential energy)
RLF radially localized (wave) function
RLM rotating linear model (for reactive scattering) - R. E. Wyatt, J. Chem. Phys ., 51, 3489 (1969)
RLMTO relativistic linear muffin-tin orbital
RMBPT relativistic many-body perturbation theory
RMC relativistic multiconfiguration
RMCS rotated Morse curve spline - R. T. Wall and R. N. Porter, J. Chem. Phys., 36, 3256 (1962)
RMCSTEP repartitioned multiconfigurational spin-tensor electron propagator
RME reduced matrix equations
RMF rotating Morse function (in potential-surface calcn.)
RMO rotated Morse oscillator (function for potential surface)
RMOS rotated Morse oscillator spline (function for potential surface calcn.)
RMP (1) relativistic model potential (2) resonant model potential (3) restricted M�ller-Plesset
RMP2 restricted M�ller-Plesset second-order (perturbation theory)
RMP4 restricted M�ller-Plesset fourth-order (perturbation theory)
RMPM renormalized multicenter potential model (for scattering)
RMT random matrix theory
RMTA rigid muffin-tin approxn.
RMTO relativistic muffin-tin orbital
RNO reaction natural orbital
ROA relaxed orbital approximation
ROBK1 relativistic first-order Oppenheimer-Brinkman-Kramers
ROBK2 relativistic second-order Oppenheimer-Brinkman-Kramers (in ion-scattering calcns.)
ROBO rotating bond order (model in potential surface calcns.)
ROHF restricted open-shell Hartree-Fock
ROMP restricted open-shell M�ller-Plesset
ROS restricted (or Roothaan) open-shell (hamiltonian)
ROVP reactance operator variational principle
RPA random phase approximation
RPAE random phase approximation with exchange
RPC reduced potential curve (method for analysis of potential functions and spectra of diatomic molecules)
RPD retarding potential difference
RPE renormalized perturbation expansion
RPEHMO relativistically parametrized extended H�ckel MO
RPM (1) radical pair mechanism (2) restricted primative model (potential for ion-ion interactions) - eg, M.P. Allen and D.J. Tildesley, Computer Simulations of Liquids (Oxford Science Publications, Oxford, 1990), p. 298
RPO resonant periodic orbit (on potential energy surface in atom or molecule scattering)
RPWBA relativistic plane-wave Born approximation
RPWBA-BC relativistic plane-wave Born approximation with corrections for increased binding energy and Coulomb deflection
RQDO relativistic quantum defect orbital (method in calcns. of oscillator strengths)
RR resonance Raman
RRGM recursive residue generation method - R.E. Wyatt, Adv. Chem. Phys. 73, 231 (1989)
RRHO rigid rotor-harmonic oscillator (model in which rotations are approximated as rigid rotors, vibrations as harmonic oscillators, and rovibrational coupling is ignored)
RRK early microcanonical version of transition state theory due to Rice, Ramsperger, and Kassel - (eg) W. Forst, Theory of Unimolecular Reactions (Academic Press, New York, 1973)
RRKM microcanonical version of transition state theory due to Rice, Ramsperger, Kassel, and Marcus - (eg) R.G. Gilbert and S.C. Smith, Theory of Unimolecular and Recombination Reactions (Blackwells Scientific, Oxford, 1990)
RRM (1) Rayleigh-Ritz method (for quantum calculations) (2) rotating rod model
RRPA (1) relativistic random phase approximation (2) renormalized random-phase approxn.
RS (1) Rayleigh Schr�dinger (perturbation theory) (2) Roos-Siegbahn
RS-HFPT Rayleigh-Schr�dinger Hartree-Fock perturbation theory
RSCA relativistic semiclassical approximation (for atomic scattering)
RSCF relativistic self-consistent field
RSCPA reduced (second order) self-consistent phonon approxn. (a Green-function calcn. method)
RSE relativistic symmetric Eikonal
RSK Rajagopal-Singhal-Kimball (local-spin-density potential for electronic structure calcns.)
RSM reduction symmetry method (in crystal field theory)
RSMP Rayleigh-Schr�dinger-M�ller-Plesset perturbation
RSMST real-space multiple-scattering theory (in electronic structure)
RSPE Rayleigh Schr�dinger perturbation expansion
RSPT Rayleigh-Schr�dinger perturbation theory
RSRG real-space renormalization group (method in calcn. of Green functions for electrons in crystals)
RSSC-CPA real-space-scattering cluster coherent potential approxn.
RT Renner-Teller (effect), (the splitting of the potential-energy function when bending a linear molecule)
RTCDW relativistic target continuum distorted wave (approxn. for electron capture in ion-atom collisions)
RTFDW relativistic Thomas-Fermi-Dirac-Weizsaecker (electron-density theory)
RTPM radical-triplet pair mechanism
RVB resonating valence bond (theory of high-Tc superconductors)
RVCM renormalized virtual-crystal method (for electronic structure)
RVS-SCF reduced variational space-self-consistent field (in quantum calcns. on hydrogen bonding)
RWA rotating wave approximation
RWKB relativistic Wentzel-Kramers-Brillouin

 

A B C D E F G H I J K L M N
O P Q R S T U V W X Y Z c 2

 


The focal point to which to send comments and suggestions is the coordinator of the project:

RONALD D. BROWN
Chemistry Department, Monash University, Clayton Victoria 3168, Australia
Responses by e-mail would be particularly appreciated, the number being:
[email protected]
another alternative is fax at: +61 3 9905 4597



Page last modified 27 May, 1999.
Copyright � 1997, 98, 99 International Union of Pure and Applied Chemistry.

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