E. Clementi

Barrier to Internal Rotation in Ethane

A series of SCF LCAO MO computations for the ethane molecule are reported for both the staggered and eclipsed form. The obtained wavefunctions are better than those previously r...

Study of the Electronic Structure of Molecules. III. Pyrrole Ground-State Wavefunction

An SCF LCAO MO ground-state wavefunction is presented for the pyrrole molecule. All electrons, σ and π, are considered, and all the necessary many-center integrals are included ...

Roothaan-Hartree-Fock atomic wavefunctions

A theoretical study on the water structure for nucleic acids bases and base pairs in solution at T=300 K

Monte Carlo simulations are presented for the bases A, C, G, T, and U enclosed in a cluster of forty water molecules and for the base pairs A–T, G–C, and A–U enclosed in a clust...