Molecular Orbital Calculations of Φ Electron Systems

Molecular Spectra and Molecular Structure

1979 • 15,902 citations

Handbuch der Physik

1957 • 6,386 citations

New Developments in Molecular Orbital Theory

1951 • 5,347 citations

Gaussian-Type Functions for Polyatomic Systems. I

1965 • 4,930 citations

Zur Quantentheorie der Molekeln

1927 • 4,387 citations

Gaussian-Type Functions for Polyatomic Systems. II

1969 • 3,222 citations

On the Non-Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals

1950 • 2,996 citations

Electron interaction in unsaturated hydrocarbons

1953 • 2,020 citations

A Semi-Empirical Theory of the Electronic Spectra and Electronic Structure of Complex Unsaturated Molecules. I.

1953 • 1,947 citations

Self-Consistent Field Theory for Open Shells of Electronic Systems

1960 • 1,927 citations

Molecular Spectra and Molecular Structure

1929 • 1,910 citations

Quantentheoretische Beitr�ge zum Benzolproblem

1931 • 1,868 citations

A New Electroaffinity Scale; Together with Data on Valence States and on Valence Ionization Potentials and Electron Affinities

1934 • 1,729 citations

Self-Consistent Orbitals for Radicals

1954 • 1,548 citations

Ab Initio Computations in Atoms and Molecules

1965 • 1,526 citations

The Spectra and Electronic Structure of the Tetrahedral Ions MnO4−, CrO4−−, and ClO4−

1952 • 1,468 citations

Tables of interatomic distances and configuration in molecules and ions

1958 • 1,311 citations

Electronic Structure and Spectra of Nitrogen Heterocycles

1957 • 1,211 citations

Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system

1950 • 1,204 citations

Quantum theory of cohesive properties of solids

1956 • 1,199 citations

Electronegativity. I. Orbital Electronegativity of Neutral Atoms

1962 • 1,116 citations

Some remarks on the Pariser-Parr-Pople method

1964 • 1,007 citations

Molecular Orbitals in Chemistry Physics and Biology

1965 • 774 citations

A Study of Two-Center Integrals Useful in Calculations on Molecular Structure. I

1951 • 753 citations

Quantum theory of molecular electronic structure

1980 • 717 citations

Quantentheoretische Beitr�ge zum Problem der aromatischen und unges�ttigten Verbindungen. III

1932 • 682 citations

Some Studies in Molecular Orbital Theory I. Resonance Structures and Molecular Orbitals in Unsaturated Hydrocarbons

1950 • 673 citations

The electronic structure of conjugated systems I. General theory

1947 • 643 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

The Concept Of Electronegativity

1955 • 599 citations

Note on the method of molecular orbitals

1940 • 589 citations

Configuration interaction in orbital theories

1955 • 583 citations

The molecular orbital theory of chemical valency VIII. A method of calculating ionization potentials

1951 • 565 citations

The electronic structure of some polyenes and aromatic molecules. VII. Bonds of fractional order by the molecular orbital method

1939 • 553 citations

Calculations of the Lower Excited Levels of Benzene

1938 • 498 citations

A Quantum Mechanical Investigation of the Orientation of Substituents in Aromatic Molecules

1942 • 463 citations

The calculation of atomic structures

1958 • 459 citations

Table of molecular integrals

1955 • 373 citations

The evaluation of integrals occurring in the theory of molecular structure. Parts I & II

1951 • 350 citations

The electronic structure of conjugated systems II. Unsaturated hydrocarbons and their hetero-derivatives

1947 • 330 citations

Chemical Applications of Group Theory.

1964 • 307 citations

The integral formulae for the variational solution of the molecular many-electron wave equation in terms of Gaussian functions with direct electronic correlation

1960 • 307 citations

A Study of Two-Center Integrals Useful in Calculations on Molecular Structure. II. The Two-Center Exchange Integrals

1951 • 272 citations

ELECTRONEGATIVITY. IV. ORBITAL ELECTRONEGATIVITIES OF THE NEUTRAL ATOMS OF THE PERIODS THREE A AND FOUR A AND OF POSITIVE IONS OF PERIODS ONE AND TWO

1963 • 266 citations

�ber die Eigenschaften des Wasserstoffmolek�ls im Grundzustande

1927 • 250 citations

The electronic structure of conjugated systems. Parts III and IV

1948 • 236 citations

A Quantum Mechanical Discussion of Orientation of Substituents in Aromatic Molecules

1935 • 228 citations

Ionization Potentials of Some Hydrocarbon Series

1948 • 220 citations

Atoms in molecules and crystals

1951 • 219 citations

A Method for Estimating Electronic Repulsion Integrals Over LCAO MO'S in Complex Unsaturated Molecules

1952 • 199 citations

On the calculation of the energy in unsaturated hydrocarbon molecules

1940 • 187 citations

The calculation of the electric dipole moments of some conjugated heterocyclic compounds

1951 • 186 citations

347. Magnetic perturbation of singlet–triplet transitions. Part IV. Unsaturated compounds

1960 • 175 citations

Analytic Atomic Wave Functions

1932 • 169 citations

Studies of Atomic Self-Consistent Fields. I. Calculation of Slater Functions

1953 • 167 citations

The Vibrational Frequencies of Ethylene

1950 • 157 citations

Study of Two-Center Integrals Useful in Calculations on Molecular Structure. III. A Unified Treatment of the Hybrid, Coulomb, and One-Electron Integrals

1956 • 155 citations

Quantenmechanische Berechnung des Verlaufes der Gitterenergie des Na-Cl-Gitters in Abh�ngigkeit vom Gitterabstand

1936 • 149 citations

Calculation of the Average Structure of Ethylene

1966 • 148 citations

Valence-states of boron, carbon, nitrogen and oxygen

1962 • 121 citations

Atomic Valence States and Chemical Binding

1954 • 119 citations

Quantum Mechanics of Mobile Electrons in Conjugated Bond Systems. I. General Analysis in the Tight-Binding Formulation

1961 • 115 citations

Charge Distributions in Positive Ions and Ionization Energies of Conjugated Hydrocarbons

1962 • 113 citations

LCAO Self-Consistent Field Calculation of the Ground State of Carbon Dioxide

1951 • 110 citations

A Quantum Mechanics Treatment of the Water Molecule

1932 • 109 citations

Notes on Molecular Orbital Calculations

1974 • 108 citations

Analytical Methods in Hartree-Fock Self-Consistent Field Theory

1961 • 107 citations

Applicability of Roothaan's Self-Consistent Field Theory

1960 • 107 citations

The valence-bond theory of molecular structure - III. Cyclo butadiene and benzene

1955 • 105 citations

The electronic structure of the oxygen molecule

1951 • 102 citations

On the Theory of the Structure of CH4 and Related Molecules: Part III

1934 • 100 citations

Molecular Orbital Calculations of Vibrational Force Constants. I. Ethylene

1948 • 96 citations

On the Electronic Structure and Electronic Spectra of Ethylene-Like Molecules

1955 • 95 citations

Three Remarks on Molecular Orbital Theory of Complex Molecules

1960 • 95 citations

Self-Consistent-Field Theory. I. General Treatment

1963 • 88 citations

Electronic Structure of Simple Homonuclear Diatomic Molecules I. Oxygen Molecule

1957 • 87 citations

Some Studies in Molecular Orbital Theory II. Ionization Constants in Heteroaromatic Amines and Related Compounds

1950 • 85 citations

Hartree—Fock Approximation of CH4 and NH4+

1963 • 83 citations

The electronic structure of conjugated systems V. The interaction of two conjugated systems

1948 • 80 citations

Interaction of the Vibrational and Electronic Motions in Some Simple Conjugated Hydrocarbons

1961 • 77 citations

Calcul des Fonctions D'Onde Moléculaire.

1959 • 76 citations

Ethylene Molecule in a Gaussian Basis. I. A Self-Consistent-Field Calculation

1965 • 76 citations

Electronic Energy Levels of Molecular Oxygen

1953 • 73 citations

ELECTRONEGATIVITY: III. ORBITAL ELECTRONEGATIVITIES AND ELECTRON AFFINITIES OF TRANSITION METALS

1963 • 73 citations

The SPO (Split p-Orbital) Method and Its Application to Ethylene

1961 • 73 citations

Ground State Electronic Wave Function of Methane

1960 • 62 citations

Theory of Electronic Excitation and Reorganization in the Formaldehyde Molecule

1960 • 61 citations

Electronic Structure of Some Diatomic Hydrides

1958 • 60 citations

Study of Two-Center Integrals Useful in Calculations on Molecular Structure. IV. The Auxiliary Functions Cαβγδε(ρa,ρb) for α≥0

1956 • 59 citations

L’interaction de configuration comme méthode de calcul des orbitales moléculaires du champ self-consistent

1957 • 57 citations

Variational Calculation of Ethylene

1962 • 56 citations

The theory of the structure of ethylene and a note on the structure of ethane

1934 • 55 citations

The (2s)²¹S State Solution of the Non-relativistic Schr dinger Equation for Helium and the Negative Hydrogen Ion

1958 • 55 citations

Studies of Atomic Self-Consistent Fields. Analytic Wave Functions for the Argon-Like Ions and for the First Row of the Transition Metals

1956 • 55 citations

On the Method of Atoms in Molecules II: An Intra-Atomic Correlation Correction

1956 • 51 citations

Electronic States of Diatomic Molecules: The Oxygen Molecule

1953 • 51 citations

Studies of Atomic Self-Consistent Fields. II. Interpolation Problems

1954 • 50 citations

Use of Gaussian Functions in the Calculation of Wavefunctions for Small Molecules. III. The Orbital Basis and Its Effect on Valence

1965 • 48 citations

General Analysis of Various Methods of Atoms in Molecules

1960 • 47 citations

Calculations of the energy levels of acetylene by the method of antisymmetric molecular orbitals, including ?-? interaction

1952 • 44 citations

Semiempirical Theory of Vibronic Interactions in Some Simple Conjugated Hydrocarbons

1960 • 42 citations

Interaction of the Vibrational and Electronic Motions in Some Simple Conjugated Hydrocarbons

1958 • 42 citations

Quantum Chemistry Integrals and Tables

1960 • 40 citations

Emploi de méthodes matricielles pour le calcul de la structure électronique des grandes molécules conjuguées

1963 • 38 citations

On the Method of Atoms in Molecules

1955 • 38 citations

Some considerations on the dipole moments of azines

1958 • 37 citations

π-σ Electronic states in molecules. I. The Hückel approximation

1952 • 36 citations

Some calculations on the ethylene molecule

1953 • 36 citations

Role of Atomic Valence States in Molecular Energy Calculations

1958 • 35 citations

Simple molecular orbital calculations on the electronic structure of iron-porphyrin complexes

1963 • 35 citations

MOLECULAR ORBITAL THEORY

1977 • 34 citations

Recent Developments in the Generalized Hückel Method

1964 • 32 citations

Lowest Triplet States of Ethylene

1960 • 31 citations

A determination of the electronegativity parameter in molecular orbital calculations on heteronuclear molecules containing nitrogen

1959 • 29 citations

Zur Theorie der π-Elektronensysteme

1960 • 27 citations

Calculation of Electric Dipole Moments of Some Heterocyclics

1951 • 25 citations

Expanded gaussian orbitals and the electronic states of ethylene

1965 • 23 citations

On the use of the Born-Oppenheimer approximation in molecular problems

1957 • 22 citations

Theories of electrons in molecules

1963 • 19 citations

π-Electrons and σ-Electrons

1952 • 19 citations

N° 3. — Structure électronique des complexes fer-porphyrine

1961 • 17 citations

The Pi-Electron Approximation

1964 • 17 citations

Étude critique de la validité des approximations de Pariser et Parr dans l'étude des molécules polyatomiques conjuguées

1963 • 16 citations

A reconsideration of the split- p -orbital(s. p .-o.) method in molecular-orbital theory

1963 • 15 citations

Modified Atomic Orbital Method. I. The Electronic Structure of the Ethylene Molecule

1955 • 14 citations

Electronic States of Ethylene Molecule

1952 • 13 citations

Application of the Method of Deformed Atoms in Molecules to the Hydrogen Molecule

1957 • 13 citations

The importance of π–σ interaction in ethylene

1953 • 12 citations

The Quantum Theory of Valence

1965 • 12 citations

On the screening constants in the hydrogen molecule

1954 • 11 citations

Les niveaux d'énergie électronique dans l'éthylène

1954 • 10 citations

Bibliography of Atomic Wave Functions

1957 • 9 citations

Integrals Occurring in Problems of Molecular Structure

1954 • 8 citations

New Method for Determining Semiempirical One-Center Coulomb Repulsion Integrals

1963 • 7 citations

Angeregte Zustände des Äthylenmoleküls

1943 • 6 citations

14. An examination of some approximations in antisymmetrized molecular-orbital calculations

1959 • 4 citations

Electronic States of Ethylene Molecule

1952 • 3 citations