Koopman's theorem and allowance for the relaxation of MO's in ab initi calculations of polyhalogenides

Gaussian basis sets for the first and second row atoms

1970 • 497 citations

Improved calculations of ionization potentials of closed-shell molecules

1973 • 177 citations

On the breakdown of the Koopmans' theorem for nitrogen

1973 • 166 citations

Ionization potentials of ferrocene and Koopmans' theorem. Anab initio LCAO-MO-SCF calculation

1972 • 156 citations

Optimized Gaussian Basis SCF Wavefunctions for First-Row Atoms

1969 • 146 citations

Photoelectron spectra of the halogens and mixed halides ICl and IBr

1971 • 143 citations

Analytical Self-Consistent Field Functions for Positive Ions. I. Isoelectronic Series with 2 to 10 Electrons

1963 • 128 citations

Electronic structure of linear halogen compounds

1974 • 114 citations

Bonding, spectra, and geometry of the tetrachlorocuprate ion CuCl42-. Ab initio LCAO-MO-SCF calculation

1973 • 81 citations

Self-Consistent-Field Study of the Series XeFn, n = 2, 4, 6

1971 • 66 citations

Analytical Self-Consistent Field Functions for Positive Ions. II. Isoelectronic Series with 11 to 18 Electrons

1963 • 60 citations

The helium-(I) photoelectron spectra of some halogens and diatomic interhalogens

1971 • 49 citations

Self-consistent-field wave functions of P2 and PO, and the role of d functions in chemical bonding and of s-p hybridization in N2 and P2

1971 • 49 citations

High-Resolution He <scp>i</scp> and He <scp>ii</scp> Photoelectron Spectra of Xenon Difluoride

1970 • 47 citations

Photoelectron spectra of halides

1972 • 37 citations

Electronic structure and properties of krypton difluoride

1972 • 30 citations

Gaussian-Type Functions for Polyatomic Systems. IV

1970 • 20 citations

Electronic structures of the chlorine fluorides ClF and ClF3

1972 • 17 citations

Electronic structure of KrF2, studied by photoelectron spectroscopy

1972 • 15 citations

Ab initio calculations of the bonding in krypton difluoride

1970 • 8 citations