Inelastic scattering calculations in polyatomic systems using an a b i n i t i o intermolecular potential energy surface: The CO2* (0,0,1,0)+H2(D2) →CO2(0,0,0,0)+H2(D2) systems

An Algorithm for Least-Squares Estimation of Nonlinear Parameters

1963 • 29,357 citations

Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules

1971 • 9,621 citations

Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic Orbitals

1969 • 4,043 citations

Systematics of Vibrational Relaxation

1963 • 1,803 citations

Exchange Reactions with Activation Energy. I. Simple Barrier Potential for (H, H2)

1965 • 975 citations

Self-Consistent Molecular Orbital Methods. IV. Use of Gaussian Expansions of Slater-Type Orbitals. Extension to Second-Row Molecules

1970 • 689 citations

Quantum mechanical transition state theory and a new semiclassical model for reaction rate constants

1974 • 685 citations

Potential Energy Surface for H3

1964 • 665 citations

New Method for Constructing Wavefunctions for Bound States and Scattering

1969 • 624 citations

Ab initio potential energy surface for linear H3

1973 • 522 citations

Semiclassical Theory of Atom–Diatom Collisions: Path Integrals and the Classical S Matrix

1970 • 419 citations

Self-Consistent Procedures for Generalized Valence Bond Wavefunctions. Applications H3, BH, H2O, C2H6, and O2

1972 • 376 citations

Vibrational Energy Transfer in CO2 Lasers

1967 • 362 citations

Estimation of Anharmonic Potential Constants. I. Linear XY2 Molecules

1965 • 300 citations

Theory of Semiclassical Transition Probabilities (S Matrix) for Inelastic and Reactive Collisions

1971 • 283 citations

Dynamics of the Collinear H+H2 Reaction. I. Probability Density and Flux

1971 • 283 citations

Helium-Atom–Hydrogen-Molecule Potential Surface Employing the LCAO–MO–SCF and CI Methods

1970 • 203 citations

Quantum mechanical reaction cross sections for the three-dimensional hydrogen exchange reaction

1975 • 198 citations

Interaction Potential between He and H2

1965 • 197 citations

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

1967 • 196 citations

Quantum mechanical reactive scattering: An accurate three-dimensional calculation

1975 • 195 citations

Semiclassical eigenvalues for nonseparable systems: Nonperturbative solution of the Hamilton–Jacobi equation in action-angle variables

1976 • 194 citations

Ab initio configuration interaction studies of the π-electron states of benzene

1974 • 163 citations

Potential Energy Surface Including Electron Correlation for F + H ₂ → FH + H: Refined Linear Surface

1972 • 163 citations

An exploratory study of reactant vibrational effects in CH3 + H2 and its isotopic variants

1975 • 153 citations

H 3 + : Geometry dependence of electronic properties

1974 • 150 citations

Interaction potential between two rigid HF molecules

1974 • 137 citations

Quasiclassical trajectory studies using 3D spline interpolation of a b i n i t i o surfaces

1975 • 129 citations

Potential Energy Surface Including Electron Correlation for the Chemical F + H2 → FH + H I. Preliminary Surface

1972 • 127 citations

A variational equations approach to the onset of statistical intramolecular energy transfer

1976 • 120 citations

Computed potential hypersurface (including electron correlation) of the system Li+/H2

1973 • 117 citations

Monte Carlo trajectory study of Ar+H2 collisions. I. Potential energy surface and cross sections for dissociation, recombination, and inelastic scattering

1976 • 115 citations

Nonempirical LCAO–MO–SCF Study of the Energy Surface for Linear HeH2+

1971 • 115 citations

Molecular orbital calculation of some vibrational properties of the complex between HCN and HF

1973 • 113 citations

Interaction Potential between Li+ and H2. II. Region Appropriate for Vibrational Excitation

1971 • 97 citations

Dynamics of the Molecular and Atomic Mechanisms for the Hydrogen-Iodine Exchange Reaction

1972 • 94 citations

Theoretical investigations of the reaction dynamics of polyatomic systems: Chemistry of the hot atom (T* + CH4) and (T* + CD4) systems

1974 • 93 citations

Collinear quantum mechanical calculations of the He + H+2 proton transfer reactions

1974 • 88 citations

Interaction Potential between Li+ and H2. I. Region Appropriate for Rotational Excitation

1970 • 87 citations

Temperature Dependence of Intramolecular Vibration→Vibration Energy Transfer in CO2

1971 • 85 citations

Variational theory of reaction rates: Application to F+H2⇄HF+H

1973 • 79 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

On a Classical Trajectory Study of Energy Transfer in Some Atom-Diatomic Molecule Systems

1972 • 70 citations

A shock tube study of vibrational relaxation in pure CO₂and mixtures of CO₂with the inert gases, nitrogen, deuterium and hydrogen

1970 • 67 citations

Trajectory Studies of Hot-Atom Reactions. I. Tritium and Methane

1970 • 67 citations

Ab initio dynamics: HeH+ + H2 → He + H3+ (C 2ν) classical trajectories using a quantum mechanical potential-energy surface

1973 • 65 citations

De‐excitation of Vibrationally Excited CO₂(001) by Collisions with CO₂, H₂, NO, and Cl₂

1971 • 62 citations

Quantum Mechanical Studies of the Vibrational Excitation of H2 by Li+

1972 • 61 citations

Distribution of reaction products (theory). Investigation of an ab initio energy-surface for F + H2 ⇀ HF + H

1974 • 58 citations

Fitting an a b i n i t i o HF–HF potential surface

1976 • 57 citations

Potential surface dependence of vibrationally inelastic collisions between He and H2

1974 • 57 citations

Reactive scattering calculations on a splinefitted a b i n i t i o surface: The He+H+2(v=0,1,2) →HeH++H reaction

1976 • 55 citations

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

1974 • 52 citations

Deactivation of Bending Mode of CO2 by Hydrogen and Deuterium

1969 • 49 citations

Monte Carlo Classical Trajectory Calculation of the Rates of F-Atom Vibrational Relaxation of HF and DF

1972 • 45 citations

Monte Carlo calculations of reaction rates and energy distributions among reaction products. IV. F+HF(ν) → HF(ν′)+F and F+DF(ν) → DF(ν′)+F

1973 • 44 citations

Theoretical Investigations of Translation—Rotation Energy Transfer: (H2, He) and (D2, He) Systems

1967 • 39 citations

The Absorption of Sound in CO2, N2O, COS, and in CS2, Containing Added Impurities

1940 • 31 citations

Rb + CH3I: Empirically determined potential and predicted cross sections for reactive scattering

1972 • 31 citations

Quantum mechanical scattering studies using 2D cubic spline interpolation of a potential-energy surface

1976 • 23 citations

Quantum Mechanical Investigation of the HeH3+ Energy Surface

1972 • 23 citations

Translation to vibration energy transfer in O + NH3 and O + CO2 collisions

1974 • 22 citations

Relaxation Time in CO2 as a Function of H2 and D2 Concentration at Several Temperatures

1963 • 21 citations

Force field description of the bending motion of triatomic molecules

1975 • 20 citations

Ab initio calculations on intermolecular forces. II. An analysis of potential energy curves for HE… HF, He… H2O, H2… HF and H2 … H2O at large and intermediate distances

1973 • 20 citations

Molecular Relaxation Processes in Triatomic Molecules. I. T–V Transition Probabilities in the CO2–He System

1971 • 19 citations

Molecular dynamics of the hydrogeniodine reaction system

1973 • 19 citations

Vibrational population inversion in hydrogen iodide from H+I2→ HI+I

1973 • 17 citations

On analytic fits to the Gordon-Secrest potential energy surface for He–H2

1974 • 16 citations

Vibration-rotation energy transfer between CO2(ν2) and orthohydrogen

1971 • 16 citations

A study of vibrational-rotational energy exchange in a shock tube

1971 • 14 citations

Deactivation of CO2(010) and CO2(001) by hydrogen and deuterium

1976 • 12 citations

Vibration–rotation energy exchange in carbon dioxide-hydrogen mixtures. II

1976 • 11 citations

Theoretical Investigations of Translation—Rotation Energy Transfer. II. Semiclassical Treatment of (p-H2, He) and (o-D2, He) Systems

1967 • 10 citations

Note on the hydrogen-iodine reaction system

1974 • 6 citations

The effects of small quantities of hydrogen, deuterium and helium on vibrational relaxation of carbon dioxide

1969 • 5 citations