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Computers in Chemical Education and Research

1, 1977

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Single-Configuration Wavefunctions and Potential Curves for Low-Lying States of He2+, Ne2+, Ar2+, F2−, Cl2− and the Ground State of Cl2

The Journal of chemical physics, 1971-12, Vol.55 (11), p.5247-5261

1971

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New Techniques for the Computation of Multiconfiguration Self-Consistent Field (MCSCF) Wavefunctions

The Journal of chemical physics, 1972-02, Vol.56 (4), p.1769-1775

1972

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Single-Configuration Wavefunctions and Potential Curves for the Ground States of He2, Ne2, and Ar2

The Journal of chemical physics, 1967-11, Vol.47 (9), p.3425-3438

1967

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Electronic Structure of Diatomic Molecules. III. A. Hartree—Fock Wavefunctions and Energy Quantities for N2( X 1Σ g +) and N2+( X 2Σ g +, A 2Π u , B 2Σ u +) Molecular Ions

The Journal of chemical physics, 1966-03, Vol.44 (5), p.1973-2003

1966

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Ground and excited states of the diatoms CN and AlO

The Journal of chemical physics, 1974-08, Vol.61 (4), p.1274-1279

1974

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Theoretical and experimental studies of the N2O− and N2O ground state potential energy surfaces. Implications for the O−+N2→N2O+ e and other processes

The Journal of chemical physics, 1976-12, Vol.65 (12), p.5474-5494

1976

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Classical inelastic scattering in Li+H2: A comparison of different potential energy surfaces

The Journal of chemical physics, 1978-10, Vol.69 (8), p.3756-3774

1978

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Extended Hartree—Fock Wavefunctions: General Theory of Optimized-Valence Configurations and Its Application to Diatomic Molecules

The Journal of chemical physics, 1967-10, Vol.47 (8), p.2934-2942

1967

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Calculated long-range interactions and low energy scattering of Ar–H

The Journal of chemical physics, 1974-03, Vol.60 (5), p.1885-1891

1974

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Theoretical studies of atmospheric triatomic molecules: Accurate SCF vertical spectrum for valence, mixed character, and Rydberg states of CO2

The Journal of chemical physics, 1977-03, Vol.66 (6), p.2336-2343

1977

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Extended Hartree—Fock Wavefunctions: Optimized Valence Configurations for H2 and Li2, Optimized Double Configurations for F2

The Journal of chemical physics, 1966-01, Vol.44 (1), p.87-96

1966

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Study of Two-Center Integrals Useful in Calculations on Molecular Structure. V. General Methods for Diatomic Integrals Applicable to Digital Computers

The Journal of chemical physics, 1964-11, Vol.41 (9), p.2578-2599

1964

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Educational film loops on atomic and molecular structure

Journal of chemical education, 1968-12, Vol.45 (12), p.787

1968

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Thermochemical and Theoretical Investigations of the Sodium-Oxygen System. II. Properties of NaO and Its Ions from Hartree-Fock Molecular Orbital Studies

The Journal of chemical physics, 1972-05, Vol.56 (9), p.4516-4525

1972

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Hartree-Fock-Roothaan wavefunctions for diatomic molecules

Atomic data and nuclear data tables, 1974-01, Vol.13 (4), p.339-389

1974

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CHEMISTRY BY COMPUTER

Scientific American, 1970-04, Vol.222 (4), p.54-71

Wahl, Arnold C.

1970

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Extended Hartree–Fock Calculations for the Ground State and Hartree–Fock Calculations for the First Excited State of H2

The Journal of chemical physics, 1970-10, Vol.53 (7), p.2743-2749

1970

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A theoretical study of lithium hydride (Li2H). 2. Correlation diagram, and collinear reactions of hydrogen with lithium (Li2) and lithium (Li) with lithium hydride (LiH) in ground and excited states

Journal of physical chemistry (1952), 1977-04, Vol.81 (8), p.772-776

1977

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QUANTUM CHEMISTRY AND SMALL MOLECULE DYNAMICS

Computers in Chemical Education and Research, 1977, p.447-466

1977

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THEORETICAL STUDIES OF METAL CLUSTERS AS MODELS FOR SURFACE PHENOMENA

Computers in Chemical Education and Research, 1977, p.171-188

1977

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COMPUTER PLANNING OF RESEARCH IN ORGANIC CHEMISTRY

Computers in Chemical Education and Research, 1977, p.381-391

1977

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COMPUTER ENHANCED CHEMICAL EDUCATION: ANY COMPUTER CAN BE USED

Computers in Chemical Education and Research, 1977, p.59-86

1977

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THE COMPUTER'S ROLE IN UNDERGRADUATE CHEMISTRY EDUCATION: REPORT ON A STUDY FOR UNESCO

Computers in Chemical Education and Research, 1977, p.113-131

1977

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SEMI-EMPIRICAL MOLECULAR ORBITAL CALCULATIONS RELEVANT TO ADSORPTION AND CATALYSIS ON METAL SURFACES

Computers in Chemical Education and Research, 1977, p.189-209

1977

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Computers in Chemical Education and Research

Single-Configuration Wavefunctions and Potential Curves for Low-Lying States of He2+, Ne2+, Ar2+, F2−, Cl2− and the Ground State of Cl2

New Techniques for the Computation of Multiconfiguration Self-Consistent Field (MCSCF) Wavefunctions

Single-Configuration Wavefunctions and Potential Curves for the Ground States of He2, Ne2, and Ar2

Electronic Structure of Diatomic Molecules. III. A. Hartree—Fock Wavefunctions and Energy Quantities for N2( X 1Σ g +) and N2+( X 2Σ g +, A 2Π u , B 2Σ u +) Molecular Ions

Ground and excited states of the diatoms CN and AlO

Theoretical and experimental studies of the N2O− and N2O ground state potential energy surfaces. Implications for the O−+N2→N2O+ e and other processes

Classical inelastic scattering in Li+H2: A comparison of different potential energy surfaces

Extended Hartree—Fock Wavefunctions: General Theory of Optimized-Valence Configurations and Its Application to Diatomic Molecules

Calculated long-range interactions and low energy scattering of Ar–H

Theoretical studies of atmospheric triatomic molecules: Accurate SCF vertical spectrum for valence, mixed character, and Rydberg states of CO2

Extended Hartree—Fock Wavefunctions: Optimized Valence Configurations for H2 and Li2, Optimized Double Configurations for F2

Study of Two-Center Integrals Useful in Calculations on Molecular Structure. V. General Methods for Diatomic Integrals Applicable to Digital Computers

Educational film loops on atomic and molecular structure

Thermochemical and Theoretical Investigations of the Sodium-Oxygen System. II. Properties of NaO and Its Ions from Hartree-Fock Molecular Orbital Studies

Hartree-Fock-Roothaan wavefunctions for diatomic molecules

CHEMISTRY BY COMPUTER

Extended Hartree–Fock Calculations for the Ground State and Hartree–Fock Calculations for the First Excited State of H2

A theoretical study of lithium hydride (Li2H). 2. Correlation diagram, and collinear reactions of hydrogen with lithium (Li2) and lithium (Li) with lithium hydride (LiH) in ground and excited states

QUANTUM CHEMISTRY AND SMALL MOLECULE DYNAMICS

THEORETICAL STUDIES OF METAL CLUSTERS AS MODELS FOR SURFACE PHENOMENA

COMPUTER PLANNING OF RESEARCH IN ORGANIC CHEMISTRY

COMPUTER ENHANCED CHEMICAL EDUCATION: ANY COMPUTER CAN BE USED

THE COMPUTER'S ROLE IN UNDERGRADUATE CHEMISTRY EDUCATION: REPORT ON A STUDY FOR UNESCO

SEMI-EMPIRICAL MOLECULAR ORBITAL CALCULATIONS RELEVANT TO ADSORPTION AND CATALYSIS ON METAL SURFACES

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