Contemporary Theory of Chemical Isomerism

Academic Press Accounts Chem Acta activated complex algebraic approach atoms barrier basis set bond Born-Oppenheimer approximation calculation characteristics chemical isomerism chemical reactions Chim classical clusters coefficients configuration connected considered corresponding derivatives electronic enthalpy entropy enumeration equilibrium equivalence relation example experimental force constant formulae geometry given graph Graph Theory H₂ Hamiltonian individual isomers initio SCF interaction isomeric structures k₁ leads Lett matrix merism MINDO/3 minima molecular Hamiltonian molecular structure motion non-rigid nuclear nuclei obtained optical isomers parameters partition function permits permutation group Phys point group possible potential energy hypersurface problem properties Quantum Chem quantum chemistry quantum mechanics rate constants rate processes reactants and products reaction coordinate reaction path Refs relationship rotation RRHO approximation SLANINA solution stationary points stereoisomers symmetry technique temperature theoretical theory of chemical thermodynamic tion topological transition tunnelling values vibrational wave function Zahradník