Bond-Function Analysis of Rotational Barriers: Ethane

Quantum Theory of Molecules and Solids

1951 • 1,912 citations

Localized Atomic and Molecular Orbitals

1963 • 1,526 citations

Criteria for the Construction of Good Self-Consistent-Field Molecular Orbital Wave Functions, and the Significance of LCAO-MO Population Analysis

1962 • 608 citations

Torsion–Vibration–Rotation Interactions in Methanol. I. Millimeter Wave Spectrum

1968 • 549 citations

Direct Observation of the Infrared Torsional Spectrum of C2H6, CH3CD3, and C2D6

1968 • 265 citations

Simple Basis Set for Molecular Wavefunctions Containing First- and Second-Row Atoms

1964 • 245 citations

Studies in Molecular Structure. I. Scope and Summary of the Diatomic Molecule Program

1960 • 234 citations

Origin of Rotational Barriers. I. Many-Electron Molecular Orbital Wavefunctions for Ethane, Methyl Alcohol, and Hydrogen Peroxide

1967 • 189 citations

Calculation of the Barrier to Internal Rotation in Ethane

1963 • 185 citations

Ab Initio Calculations of the Barriers to Internal Rotation of CH3CH3, CH3NH2, CH3OH, N2H4, H2O2, and NH2OH

1967 • 147 citations

Analysis of Charge Distributions: Hydrogen Fluoride

1964 • 141 citations

Integrated and Integral Hellmann—Feynman Formulas

1967 • 81 citations

Ab initio bond-orbital calculations. I. Application to methane, ethane, propane, and propylene

1968 • 75 citations

Polyatomic SCF Calculations Utilizing Anisotropic Basis Sets of Slater-type Orbitals

1969 • 67 citations

Localized Orbitals for Polyatomic Molecules. I. The Transferability of the C–H Bond in Saturated Molecules

1969 • 59 citations

Theory of the Origin of the Internal-Rotation Barrier in the Ethane Molecule. I

1965 • 57 citations

Reliability of the Hellmann—Feynman Theorem for Approximate Charge Densities

1962 • 56 citations

An Approach to the Internal Rotation Problem

1963 • 54 citations

Theory of the Origin of the Internal-Rotation Barrier in the Ethane Molecule. II

1966 • 48 citations

On the Internal Rotation Potential in H2O2

1967 • 44 citations

Calculation of the Barrier to Internal Rotation of Ethane

1966 • 23 citations

Hindered Rotation, Hellmann—Feynmann Theorem, and Localized Molecular Orbitals

1964 • 22 citations

Numerical Calculations by the Hellmann—Feynman Procedure

1963 • 19 citations

Origin of the Potential Barrier Hindering Rotation in Ethane and Related Substances

1948 • 19 citations

Numerical Test of the Integral Hellmann—Feynman Theorem

1967 • 19 citations

Energy Differences and Parr's Integral Hellmann—Feynman Theorem

1965 • 16 citations

Barrier to Internal Rotation in Ethane Using the Hellman—Feynman Theorem

1966 • 15 citations

Effects of Methyl and Hydroxyl Substitution on Barriers to Internal Rotation about Single Bonds

1969 • 13 citations

Quadrupole Moment of Ethane

1966 • 8 citations

Postscript to ``Barrier to Internal Rotation in Ethane by Hellmann—Feynman Theorem''

1967 • 7 citations

Barriers to internal rotation in propane

1967 • 7 citations

The rotation barrier of ethane-like molecules

1966 • 5 citations

Free-Electron Treatment of the Barrier to Internal Rotation in Ethane

1967 • 2 citations