Bond angles in disiloxane: A pseudo-potential electronic structure study

THE NATURE OF THE CHEMICAL BOND. APPLICATION OF RESULTS OBTAINED FROM THE QUANTUM MECHANICS AND FROM A THEORY OF PARAMAGNETIC SUSCEPTIBILITY TO THE STRUCTURE OF MOLECULES

Linus Pauling · Journal of the American Chemical Society · 1931 · 1.3K citations

Natural Sciences, Chemistry, Physics +14

The effect of d-functions on molecular orbital energies for hydrocarbons

P. C. Hariharan, John A. Pople · Chemical Physics Letters · 1972 · 1.1K citations

Natural Sciences, Chemistry, Physics +12

Self-consistent molecular orbital methods. XVII. Geometries and binding energies of second-row molecules. A comparison of three basis sets

John B. Collins, Paul von Ragué Schleyer, J. Stephen Binkley et al. · The Journal of Chemical Physics · 1976 · 627 citations

Natural Sciences, Chemistry, Physics +17

466. The electronic orbitals, shapes, and spectra of polyatomic molecules. Part I. AH2 molecules

A. D. Walsh · Journal of the Chemical Society (Resumed) · 1953 · 552 citations

Natural Sciences, Chemistry, Physics +17

<i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> effective core potentials: Reduction of all-electron molecular structure calculations to calculations involving only valence electrons

Luis R. Kahn, Paul Baybutt, Donald G. Truhlar · The Journal of Chemical Physics · 1976 · 454 citations

Natural Sciences, Chemistry, Physics +15