P. C. Hariharan

The influence of polarization functions on molecular orbital hydrogenation energies

P. C. Hariharan, John A. Pople · Theoretical Chemistry Accounts · 1973 · 15.7K citations

Natural Sciences, Chemistry, Physics +14

Accuracy of AH_<i>n</i>equilibrium geometries by single determinant molecular orbital theory

P. C. Hariharan, John A. Pople · Molecular Physics · 1974 · 2.3K citations

Natural Sciences, Chemistry, Physics +15

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

Refined <i>a</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> calculation of the potential energy surface of the He–H2 interaction with special emphasis to the region of the van der Waals minimum

Wilfried Meyer, P. C. Hariharan, Werner Kutzelnigg · The Journal of Chemical Physics · 1980 · 224 citations

Natural Sciences, Chemistry, Physics +17

Molecular orbital theory of the electronic structure of organic compounds. XIX. Geometries and energies of C3H5 cations. Energy relations among allyl, vinyl, and cyclopropyl cations

Leo Radom, P. C. Hariharan, John A. Pople et al. · Journal of the American Chemical Society · 1973 · 164 citations

Natural Sciences, Chemistry, Physics +13