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 |