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An analysis of VB structures in MO wave functions I. The ground state of some conjugated hydrocarbons
British Library Online Contents | 1994| -
Simultaneous presence of two charges or two spins in a linear polyene. Multi-electron populations in octatetraene from a PPP+(quasi-total) C.I. wave function
British Library Online Contents | 1994| -
Dilatation transformation and sum rules for general potentials including self-consistent field potentials
British Library Online Contents | 1994| -
An analytical expression for interatomic surfaces in the theory of atoms in molecules
British Library Online Contents | 1994| -
The activation of the C-H bond in acetylene by second row transition metal atoms
British Library Online Contents | 1994| -
Multiple impacts and energy transfer in a three-body system for noncollinear collisions
British Library Online Contents | 1993| -
Convergence property of multireference many-body perturbation theory analyzed by the use of a norm of effective Hamiltonian
British Library Online Contents | 1993| -
The question of the completeness of the natural orbitals with nonzero occupation numbers for atoms and molecules
British Library Online Contents | 1993| -
Optimal single-zeta description for the atoms Al through Xe
British Library Online Contents | 1993| -
A statistical treatment of large configuration interaction eigenvectors. Tests on model Hamiltonians and on classical MO-Cl calculations
British Library Online Contents | 1993| -
Maximum bond order hybrid orbitals. II. Correlativity with C-H, and C-C spin-coupling constants
British Library Online Contents | 1993| -
Molecular structure of mono- and dicarbonyls of rhodium and palladium
British Library Online Contents | 1992| -
Investigating optimal coordinates for describing vibrational motion
British Library Online Contents | 1995| -
RECP calculations for reactions of H~2 with Pt, Os, Ir, and Re - a systematic comparison
British Library Online Contents | 1995| -
Spin density in first-row atoms from the Hiller-Sucher-Feinberg identity
British Library Online Contents | 1995| -
Potential energy profiles of the geometric isomerization and the thermal decomposition of diphosphene HP=PH in the ground and excited electronic states
British Library Online Contents | 1995| -
Transition state localization by a density functional method. Applications to isomerization and symmetry-forbidden reactions
British Library Online Contents | 1995| -
Association and insertion complexes of nickel with water and methanol studied using Kohn-Sham theory
British Library Online Contents | 1995|
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