The stability of PN and (PN)3. Ab initio calculations and matrix infrared investigations

Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene

Péter Pulay, Géza Fogarasi, Gábor Pongor et al. · Journal of the American Chemical Society · 1983 · 1.6K citations

Natural Sciences, Chemistry, Physics +17

The coupled pair functional (CPF). A size consistent modification of the CI(SD) based on an energy functional

Reinhart Ahlrichs, Peter C. Scharf, Claus Ehrhardt · The Journal of Chemical Physics · 1985 · 493 citations

Natural Sciences, Chemistry, Physics +14

Theoretical study of the stability of molecular P2, P4 (T.alpha.), and P8 (Oh)

Reinhart Ahlrichs, Stefan Brode, Claus Ehrhardt · Journal of the American Chemical Society · 1985 · 85 citations

Natural Sciences, Chemistry, Physics +6

The impact of higher polarization basis functions on molecular AB initio results II. The ground states of CO, N2, O2, and F2

Reinhart Ahlrichs, Peter C. Scharf, K. Jankowski · Chemical Physics · 1985 · 77 citations

Natural Sciences, Chemistry, Physics +15

The matrix infrared spectrum of PN and SiS

R. M. Atkins, Peter L. Timms · Spectrochimica Acta Part A Molecular Spectroscopy · 1977 · 72 citations

Natural Sciences, Astronomy, Physics +4