PNO-CEPA calculation of collinear potential energy barriers for thermoneutral exchange reactions

Gaussian-Type Functions for Polyatomic Systems. I

1965 • 4,930 citations

Gaussian-Type Functions for Polyatomic Systems. II

1969 • 3,222 citations

Atomic Radii and Interatomic Distances in Metals

1947 • 1,801 citations

Potential-Energy Curves for the X 1Σg+, b3Σu+, and C 1Πu States of the Hydrogen Molecule

1965 • 1,371 citations

PNO–CI Studies of electron correlation effects. I. Configuration expansion by means of nonorthogonal orbitals, and application to the ground state and ionized states of methane

1973 • 988 citations

PNO–CI and CEPA studies of electron correlation effects. III. Spectroscopic constants and dipole moment functions for the ground states of the first-row and second-row diatomic hydrides

1975 • 529 citations

Ab initio potential energy surface for linear H3

1973 • 522 citations

Gaussian basis sets for the first and second row atoms

1970 • 497 citations

Activation Energies from Bond Energies. I. Hydrogen Transfer Reactions

1963 • 386 citations

PNO-CI and CEPA studies of electron correlation effects

1974 • 188 citations

Semiempirical VB Calculation of the (H2I2) Interaction Potential

1970 • 114 citations

PNO–CI (pair-natural-orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. IV. The molecules N2, F2, C2H2, C2H4, and C2H6

1975 • 85 citations

A critical test of semiempirical FH2 potential energy sufaces: The barrier height for H + FH → HF + H

1975 • 75 citations

Monte Carlo calculations of reaction rates and energy distribution among reaction products. II. H+HF(v) → H2 (v′) + F and H+HF(v) → HF(v′) + H

1973 • 73 citations

A paradox: The thermal rate coefficient for the H+DCl → HCl+D exchange reaction

1975 • 62 citations

Trajectory studies of hot atom reactions. II. An unrestricted potential for CH5

1974 • 52 citations

Force constants and equilibrium geometries in H2O2 and other small molecules containing an OH group

1976 • 48 citations

Threshold Energy for Substitution of T for D in CD4

1969 • 46 citations

Potential energy surface for hydrogen abstraction and exchange in the H + CH4 system

1972 • 46 citations

Molecular beam kinetics: Exchange reactions of deuterium atoms with hydrogen halides

1975 • 46 citations

Vibrational deactivation of HF(v=1) and DF(v=1) by H and D atoms

1975 • 31 citations

Isotope Exchange vs Abstraction for H + DCl

1972 • 31 citations

Ultraviolet-Induced Isotope Exchanges in Gaseous Mixtures of HCl and D2 and of DCl and H2

1964 • 24 citations

Monte Carlo calculations of reaction rates and energy distributions among reaction products. Reactions of HF and DF with H and D-atoms

1975 • 23 citations

Vibrational relaxation in atom-exchange reactions. Classical trajectory study of Cl + HCl and Cl + DCl collisions

1975 • 22 citations

AB initio studies of hydrogen exchange and abstraction in the H + CH4 system

1972 • 22 citations

Comment on ’’A paradox: The thermal rate coefficient for the H+DCl→HCl+D exchange reaction’’

1976 • 16 citations

BEBO calculations. III. A new triplet repulsion energy term

1975 • 15 citations

A semi-empirical extrapolation technique for atomic and molecular properties derived from correlated wavefunctions

1976 • 14 citations