| IA |
impulse approximation |
| IAM |
(1) independent atom model
(2) internal axis method (in calcns. of rotational excitation in atom-molecule
collisions) |
| IAPA |
independent asymptotic
pair approxn. (in electronic structure) |
| IBC |
independent binary collision
(theory) |
| IBMOL |
a computer program for
solving the electronic Schr�dinger equation - A. Veillard, IBM, San
Jose, California. |
| IBS |
incomplete basis set |
| IC-ACPF |
internally contracted (multireference)
averaged coupled pair functional |
| ICBA |
improved (final-state)
Coulomb Born approximation |
| ICC |
intraatomic correlation
correction |
| ICDW |
incommensurate charge density
wave |
| ICF-CI |
interacting correlated
fragment-CI (wave function) (see also SA-MCSCF) |
| ICSCF |
internally consistent self-consistent
field |
| ICT |
impulsive collision theory:
see IECT |
| ICVT |
improved canonical variational
theory |
| IDAF |
interacting distributed
approximating function (propagator, in study of wave-packet propagation) |
| IDI |
ion dipole induced (potential
term in potential energy surfaces) see also LEPS-IDI |
| IECT |
impulsive ergodic collision
theory |
| IECT |
impulsive ergodic collision
theory (for collisional energy transfer), orgininally called
"impulsive collision theory" (ICT) - H.W. Schranz and S.
Nordholm, Int. J. Chem. Kinet., 13, 1051 (1981) |
| IEH |
intermediate effective
hamiltonian |
| IEHMO |
iterative extended H�ckel
MO |
| IEHT |
iterative extended H�ckel
theory |
| IEM |
independent electron model
(for ionization in ion-atom collisions) |
| IEPA |
independent
electron pair approximation - W. Kutzelnigg in Modern Theoretical
Chemistry, Vol. 3, H. F. Schaefer, ed. (Plenum, New York)
1977 |
| IERM |
intermediate
energy r-matrix (theory in scattering calcns.) |
| IEV |
independent
event (model in ion-atom collisions) |
| IF DRM |
inversion-free
direct recursion method (for surface electronic structure) |
| IFOT |
invariant Fock
operator technique |
| IFPM |
independent
Fermi particle model (in atom-ion impact ionization) |
| IGAIM |
individual
gauges (for) atoms in molecules |
| IGF |
irreducible
Green function |
| IGLO |
individual
gauge for localized orbitals - M. Schindler and W. Kutzelnigg, J.
Chem. Phys., 76, 1919 (1982) |
| IHF |
inhomogeneous
Hartree-Fock |
| IIP |
isotropric
part of the intermolecular potential |
| IISCI |
initial ionic
state comfiguration interaction |
| IMBPT |
interaction
many-body perturbation theory |
| IMC |
interacting
monomers and clusters model |
| IME |
Intermolecular
energy |
| IMO |
intermolecular
mol. orbital |
| IMOA |
iterative maximum
overlap approximation |
| IMOM |
iterative method
of maximum overlap |
| IMP |
Intermolecular
potential energy surface |
| IMPPT |
(1) interaction
M�ller-Plesset perturbation theory (2) intermolecular M�ller-Plesset
perturbation theory |
| IMPT |
intermolecular
perturbation theory |
| IMS |
incomplete model space
(in many-body calcns.) |
| INDO |
intermediate neglect of
differential overlap - J. N. Murrell & A. J. Harget, Semi-empirical
Self-consistent-field Molecular Orbital Theory of Molecules, Wiley-Interscience,
1972 |
| INDO/2-AHP INDO/2 |
average hole potential |
| INDO/2-HP INDO/2 |
hole potential |
| INDO/C INDO |
conformation |
| INDO/CS INDO |
conformation spectra |
| INDO/RZ |
intermediate neglect of
differential overlap/Ridley-Zerner |
| INDO/S (1) INDO |
spectroscopic approxn.
(2) intermediate neglect of differential overlap screened approxn. |
| INDO/SP |
intermediate neglect of
differential overlap/spin polarization |
| INO |
iterative natural orbital |
| IOC-OMEGA |
inclusion of overlap charges
in omega technique |
| IODS |
identical orbitals for
different spins |
| IOS |
infinite order sudden approximation
(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 |
| IOSA |
infinite order sudden approxn.
(for mol. scattering calcns.) (see IOS) - G. A. Parker and R. T Pack,
J. Chem. Phys. 68, 1585 (1978); G.C. Schatz, in The Theory
of Chemical Reaction Dynamics, edited by D.C. Clary, (D. Reidel,
Dordrecht, 1986), p. 1 |
| IOS-BS |
infinite order sudden-breathing
sphere |
| IOS-1'-SAIP |
infinite-order sudden approximation
for strongly anisotropic interactions with l=l'=1final |
| IOS-1-SAIP |
infinite-order sudden approximation
for strongly anisotropic interactions with l=1initial |
| IOS-PSI |
infinite-order sudden approximation
for point-contact-like interactions |
| IOS-SAIP |
infinite-order sudden approximation
for strongly anisotropic interaction |
| IOSRR |
infinite order sudden rigid-rotor
approximation |
| IOSVR |
infinite order sudden vib-rotor
approximation |
| IP |
(1) impact parameter approximation
- D.R. Bates, Atomic and Molecular Collision Processes
(Academic Press, 1962) |
| IPA |
(1) independent-pair approximation
(2) independent-particle approximation (in quantum calcns. on solids)
(3) inverted perturbation approach (in mol. potential-energy curves
calcn.) |
| IPM |
(1) independent particle
model (2) impact parameter method for separating translational from
the internal motions - D.R. Bates, Atomic and Molecular Collision
Processes (Academic Press, 1962) |
| IPNO |
independent-pair natural
orbital |
| IPNSO |
independent-pair natural
spin orbital |
| IPPA |
independent pair-potential
approximation |
| IPPP |
inner projections (of the)
polarization propagator (in calcns. on nuclear spin coupling) |
| IPPP |
iterative Pariser-Parr-Pople
method |
| IPWO |
interface plane wave orbitals |
| IQG |
independent quasigeminals |
| IR |
(1) isolated resonance
(2) irreducible representation (in symmetry or group theory) (3) infrared |
| IRC |
intrinsic reaction coordinate
(calcn. method) - B.C. Garrett, M.J. Redmon, R. Steckler, D.G. Truhlar,
K. Baldridge, D. Bartol, M.W. Schmidt, and M.S. Gordon, J. Phys.
Chem., 92, 1476 (1988) |
| IRC(S) |
intrinsic reaction coordinate
(on separatrix) |
| IRDO |
intermediate retention
of differential overlap |
| ISCI |
initial-state configuration
interaction |
| ISC-PEM-MO |
iterative self-consistent
partition of energy method and MO formalism |
| ISCRF |
inhomogeneous self-consistent
reaction field theory |
| ISE |
iterative secular equation
(method for solving the Schr�dinger equation) |
| ISM |
(1) interaction site model
(in statistical mechanics of fluids) (2) intersecting spheres model
(for electronic-structure calcns.)
(3) inverse scattering method |
| IDTHO |
improved time-dependent
harmonic oscillator |
| ITFITS |
improvement to forced oscillator,
impulsive transfer semiclassical |
| ITFW |
improved Thomas-Fermi-Weizaecker
(model) |
| ITP |
inner turning point (a
criterion for determining between direct collisions and complex-forming
collisions in classical molecular dynamics simulations) |
| ITPOT |
improved two-parameter
omega technique |
| IUAM |
independent united atom
model (in positron scattering by mols.) |
| IUCHF |
improved uncoupled Hartree
Fock |
| IVAP |
intimate valence alternation
pairs (bonding model in electronic structure calcns.) |
| IVM |
internal vibronic mechanism
(for intermolecular energy transfer) |
| IVO |
improved virtual orbital |
| IWOP |
integration within (an
ordered product of) operators |
| IVR |
intramolecular vibrational
relaxation |
| IVTST |
interpolated variational
transitional state theory - A. Gonzalez-Lafont, T.N. Truong, and D.G.
Truhlar, J. Chem. Phys., 95, 8875 (1991) |
