| T |
translational (energy,
often used in the context of energy transfer) |
| T-J MODEL |
heisenberg-hubbard model
(hamiltonian) |
| TASO |
terminal atom symmetry
orbital |
| TBA |
tight binding approximation |
| TBB |
tight-binding bond (model
in quantum calcns. on vacancies) |
| TBBA |
tightly-bound-on-the-bond
approxn. (band structure crystal) |
| TBEH |
tight-binding extended
H�ckel (extended H�ckel tight-binding) |
| TBM |
tight binding model |
| TBMD |
tight-binding molecular
dynamics |
| TBNEM |
tight-binding nearly free
electron model |
| TBTE |
tight-binding total-energy
(calcn. method) |
| TC-GME |
time-convolution generalize
master equation (in quantum tunneling calcns.) |
| TCA |
traveling-cluster approximation
(a generalization of cpa for electronic-structure of alloys) |
| TCDE |
two-center Dirac equation |
| TCDFT |
two-component density functional
theory |
| TCDW |
target continuum distorted-wave
(in at.-collision calcns.) |
| TCDW1 |
target continuum distorted-wave
1st-order (for at. collisions) |
| TCF |
time correlation function |
| TCL-GME |
time-convolutionless generalized
master equation (in quantum tunneling calcns.) |
| TCSCF |
two-configuration self-consistent
field procedure |
| TD-CAC |
time dependent-coupled
arrangement channel (method for calcns. on reactive and dissociative
collisions) |
| TDA |
Tamm-Dancoff approximation
- P. Jorgensen, Ann. Rev. Phys. Chem., 26, 359 (1975). |
| TDA-2PH |
two-particle one hole Tamm-Dancoff
approximation (for closed-shell atoms and molecules) - J. Schirmer,
and L. S. Cederbaum, J. Phys. B , 11, 1889, (1978) |
| TDCC |
(1) time-dependent close-coupling
(2) time-dependent coupled-cluster |
| TDCHF |
time-dependent coupled
Hartree-Fock |
| TDDFT |
time-dependent density-functional
theory |
| TDFGH |
time-dependent Fourier
grid hamiltonian (method) |
| TDFM |
two-surface Dirac-Frenkel-Mclachlan
(variational method) |
| TDGI |
time-dependent gauge-invariant
(quantum calcn. method) |
| TDH |
time-dependent Hartree
theory |
| TDHF |
time-dependent Hartree-Fock
approximation - J. Linderberg, Y. �hrn, Propagators in Quantum
Chemistry, (Academic, London, 1973) |
| TDHG |
time-dependent Hartree
grid (quantum method) |
| TDKS |
time-dependent Kohn-Sham
(d.-functional operator equation) |
| TDLDA |
time-dependent local-density
approximation |
| TDM |
truncated diagonalization
method |
| TDMCSCF |
time-dependent mc-SCF |
| TDMF |
time-dependent mean field |
| TDMO |
time-dependent molecular
orbital |
| TDO |
truncated diatomic orbital
(a mo) |
| TDPT |
time-dependent perturbation
theory |
| TDRH |
time-dependent rotated
Hartree (theory) |
| TDS |
time-dependent sudden |
| TDSCF |
time-dependent self-consistent
field |
| TDSE |
time-dependent Schr�dinger
equation |
| TDSF |
time-dependent Spencer-Fano
(in at. and mol. inelastic collisions) |
| TDSHF |
time-dependent screened
Hartree-Fock |
| TDT |
temperature programmed
desorption |
| TDTF |
time-dependent Thomas-Fermi |
| TDVP |
time-dependent variational
principle (in scattering calcns.) |
| TDVPT |
time-dependent variation-perturbation
theory |
| TDWP |
time dependent wavepacket
(method for quantum scattering) - C. Leforestier, in The Theory
of Chemical Reaction Dynamics, edited by D.C. Clary, (D. Reidel,
Dordrecht, 1986), p. 235. |
| TEC |
teo electron counting method
(for complexes, clusters) |
| TEMO |
topological effects on
mo |
| TEO |
topological equivalent
orbital |
| TESICO |
threshold electron-secondary
ion |
| TEXAS |
a computer program for
solving the electronic Schr�dinger equation |
| TFA |
Thomas-Fermi-amaldi (equation) |
| TFDGW |
Thomas-Fermi-Dirac-Gombas-Weizsaecker |
| TFDW |
Thomas-Fermi-Dirac-von
Weizsaecker (method for electronic structure calcns. on mols.) |
| TFW |
Thomas-Fermi-Weizsaecker
(electron-d. theory) |
| TGTF |
trigonometric gaussian-type
function |
| TGVBA |
target generalized valence
bond approximation |
| THFA |
target Hartree-Fock approximation |
| THGF |
trigonometric hermite gaussian
function |
| THM |
transcorrelated hamiltonian
method |
| TICS |
time reversal invariant
closed shell (type of Hartree-Fock wave function) |
| TIPS |
transferable intermol.
potential functions |
| TISE |
time independent Schr�dinger
equation |
| TLFPE |
time-local Fokker-Planck
equation |
| TLS |
two-level system (with
tunneling transitions between wells of double-well potential) |
| TMO |
truncated molecular orbital |
| TNOA |
target natural orbital
approximation |
| TO |
topological orbital (in
graph theory of molecules) |
| TOM |
transition operator method |
| TPM |
two-potential model (in
at. scattering calcns.) |
| TPMB |
two-potential-modified
Born (approxn. in inelastic collisions) |
| TPOT |
two-parameter omega technique |
| TPW |
transformed plane wave
method |
| TS |
transition state, a critical
configuration that separates reactants from products - (eg) J.I. Steinfeld,
J.S. Francisco, and W.L. Hase, Chemical Kinetics and Dynamics
(Prentice Hall, Englewood Cliffs, 1989) |
| TSA |
transition state approximation
that any molecule(s) that pass the critical transition state configuration
will form products irreversibly |
| TSAE |
two-state atomic expansion
(model for atom-ion collisions) |
| TSCW |
torsional spin current
wave (type of Hartree-Fock wave function) |
| TSDW |
torsional spin density
wave |
| TSH |
(1) (classical) trajectory
surface hopping - J.N. Murrell and S.D. Bosanac, Introduction to
the Theory of Atomic and Molecular Collisions (John Wiley and
Sons, Chichester, 1989), pp. 159–164 (2) tensor surface
harmonic (method in bonding of metal clusters) |
| TSME |
two-state molecular expansion
(method in collisions calcn.) |
| TSS |
transition state spectroscopy
- R.B. Metz, S.E. Bradforth and D.M. Neumark, Adv. Chem. Phys.,
81, 1 (1991) |
| TST |
transition state theory
for the calculation of reaction rate coefficients - (eg) J.I. Steinfeld,
J.S. Francisco, and W.L. Hase, Chemical Kinetics and Dynamics
(Prentice Hall, Englewood Cliffs, 1989), Chapter 10 |
| TSW |
torsional spin wave (type
of Hartree-Fock wave function) |
| TZ |
triple zeta (basis set) |
| TZ2P |
triple zeta plus two sets
of polarization functions. |
| TZP |
triple zeta plus a set
of polarization functions. |
