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PAC, 1999, 71, 1919. Glossary of terms used in theoretical organic chemistry, doi:10.1351/pac199971101919


ab initio quantum mechanical methods
agostic interaction
alternancy symmetry
angular overlap model (AOM)
antiaromaticity (antithetical to aromaticity)
antibonding molecular orbital
antisymmetry principle
apicophilicity
aromaticity
atom-atom polarizability
atom-bond polarizability
atomic charge
atomic units
aufbau principle
back donation
basis function
basis set
Bent's rule
binding energy
bond energy in theoretical chemistry
bond length
bond orbital
bond order
bond-dissociation energy (BDE) in theoretical chemistry
bonding molecular orbital
Born–Oppenheimer (BO) approximation
chemical bond
closed shell molecular systems
concerted reaction
conservation of orbital symmetry
Coulomb repulsion
coupled cluster (CC) method
crystal field
curve-crossing model
dative bond
degenerate orbitals
delocalization energy (DE)
delocalization in theoretical organic chemistry
dynamic reaction path (DRP)
electron density function
electron-counting rules
electron-deficient compounds
electronic chemical potential
electronic stability
electronic state
energy gradient
energy hypersurface (synonymous with potential energy surface, PES)
equalization of electronegativity, principle of
equilibrium geometry
exchange repulsion
extended Hückel MO method (EHMO)
harmonic approximation
homodesmotic reaction
Hückel molecular orbital (HMO) theory
hybrid orbital
hydrogen bond in theoretical organic chemistry
hypercoordination
hyperfine coupling
hyperpolarizability (of nth order)
hypervalency
individual gauge for localized orbitals (IGLO)
instability of Hartree–Fock solution
intrinsic reaction coordinate
ionic bond
isoconjugate systems
isogyric reaction
isostructural reaction
Koopmans' theorem
least motion, principle of
Lewis octet rule
localized molecular orbitals (LMO)
low-spin state
maximum hardness, principle of
molecular graph
molecular graph theory
molecular Rydberg state
Monte Carlo (MC), method of
Morse potential
Mulliken population analysis (MPA)
natural atomic orbital (NAO)
natural bond orbital (NBO)
natural hybrid orbital (NHO)
natural orbital
natural population analysis (NPA)
negative hyper-conjugation
nodal plane
non-Kekulé molecules
nonbonding molecular orbital
nonclassical structure
normalization
open-shell systems
Pariser–Parr–Pople (PPP) method
Pauli exclusion principle
perturbation theory
pre-reactive complexes
relative hardness
relativistic effects
resonance hybrid
ribbon delocalisation
Rydberg state
scaling factor
secular equation
semi-empirical quantum mechanical methods
Slater determinant
solvation energy
spin contamination
spin crossover
spin polarization
spin projection
stereochemical non-rigidity
strain energy
structural stability
sudden polarization
supramolecular chemistry
zero differential overlap (ZDO) approximation