Self-consistent molecular orbital methods. XVII. Geometries and binding energies of second-row molecules. A comparison of three basis sets

The Nature of the Chemical Bond

1939 • 13,296 citations

A Rapidly Convergent Descent Method for Minimization

1963 • 4,529 citations

The effect of d-functions on molecular orbital energies for hydrocarbons

1972 • 1,066 citations

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

1970 • 689 citations

Molecular orbital theory of the electronic structure of organic compounds. X. Systematic study of geometries and energies of AHn molecules and cations

1971 • 450 citations

Self-Consistent Perturbation Theory. I. Finite Perturbation Methods

1968 • 442 citations

Polarization functions for first and second row atoms in Gaussian type MO-SCF calculations

1970 • 377 citations

Theoretical studies of hydrogen-bonded dimers. Complexes involving HF, H2O, NH3, CH1, H2S, PH3, HCN, HNC, HCP, CH2NH, H2CS, H2CO, CH4, CF3,H, C2H2, C2H4, C6H6, F- and H3O+

1975 • 365 citations

Molecular orbital theory of the electronic structure of organic compounds. XXIII. Pseudorotation in saturated five-membered ring compounds

1975 • 271 citations

Molecular orbital theory of the electronic structure of organic compounds. VI. Geometries and energies of small hydrocarbons

1971 • 253 citations

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

1971 • 216 citations

Self-Consistent Molecular Orbital Methods. XIV. An Extended Gaussian-Type Basis for Molecular Orbital Studies of Organic Molecules. Inclusion of Second Row Elements

1972 • 202 citations

One-Center Basis Set SCF MO's. III. H2O, H2S, and HCl

1964 • 198 citations

Electronic Structure of Diatomic Molecules. VII.A. Hartree—Fock Wavefunctions and Energy Quantities for the Ground States of the Second-Row Hydrides, AH

1967 • 173 citations

Use of outer d orbitals in bonding

1969 • 153 citations

A theoretical interpretation of the bonding, and the photoelectron and ultra-violet spectra of sulphur dioxide

1971 • 143 citations

PNO–CI (pair natural-orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. III. The molecules MgH2, AlH3, SiH4, PH3 (planar and pyramidal), H2S, HCl, and the Ar atom

1975 • 134 citations

Theoretical Study of the Σ+1, 3Σ+, 3Π, 1Π States of NaLi and the Σ+2 State of NaLi+

1970 • 90 citations

MCSCF calculations for six states of NaH

1975 • 89 citations

SCF Calculations of the Electronic States of Magnesium Monoxide

1972 • 77 citations

Electronic structure of phosphorus pentafluoride and polytopal rearrangement in phosphoranes

1973 • 77 citations

Distortional effects on the ethane internal rotation barrier and rotation barriers in borazane and methylsilane

1969 • 76 citations

Nonempirical LCAO MO SCF studies of the group IIa dihalides BeF2, MgF2, and CaF2

1973 • 73 citations

Low-Lying Energy Levels of Magnesium Oxide

1966 • 62 citations

Floating Spherical Gaussian Orbital Model of Molecular Structure. IX. Diatomic Molecules of First-Row and Second-Row Atoms

1971 • 61 citations

Ab Initio calculation on BF3 and BCl3

1973 • 59 citations

Electronic Structure of HCl

1964 • 58 citations

Chemical bond in phosphoranes. Comparative ab initio study of difluorophosphorane phosphorane and the hypothetical molecules nitrogen difluoride trihydride and phosphorane

1975 • 56 citations

Hydrogen bonds involving sulfur. I. Hydrogen sulfide dimer

1971 • 55 citations

Quantum mechanical studies of environmental effects on biomolecules. An ab initio study of the hydration of dimethylphosphate

1975 • 55 citations

Structure and properties of hydrogen bonds between the electronegative atoms of the second and third rows

1974 • 52 citations

Ab initio calculations, using a small Gaussian basis set, of the electronic structure of the sulphate ion

1970 • 51 citations

Molecular orbital wave functions for methane and silane

1956 • 50 citations

Anab initioSCF-LCAO-MO study of the phosphorus pyramidal inversion process in phosphine

1972 • 50 citations

The molecular orbital description of S_N2 reactions at silicon centres

1975 • 50 citations

Self-consistent-field wave functions of P2 and PO, and the role of d functions in chemical bonding and of s-p hybridization in N2 and P2

1971 • 49 citations

Ab initio LCAO-MO-SCF study of bonding in the simplest phosphorus ylide

1972 • 46 citations

One‐Center Expansion Self‐Consistent Field Molecular Orbital Electronic Wave Functions for XH_n Molecules

1962 • 44 citations

Computed Ground State properties of BeO, MgO, CaO and SrO in Molecular Orbital Approximation

1968 • 43 citations

Ab initio MO-SCF study of ethylene episulfide, episulfoxide, and episulfone

1975 • 43 citations

HCl and HF proton donors: a theoretical study

1974 • 41 citations

Molecular orbital studies of conformation

1974 • 39 citations

Electronic properties of the SF6 molecule: Ab-initio calculation for the ground state

1971 • 39 citations

Floating Spherical Gaussian Orbital Model of Molecular Structure. VIII Second-Row Atom Hydrides

1971 • 38 citations

Barrier to internal rotation in hydrogen persulphide

1970 • 36 citations

Theoretical Analysis of the Electronic Structure and Molecular Properties of the Alkali Halides. II. Sodium Fluoride

1967 • 36 citations

Ab initio LCAO-MO-SCF study of methinophosphide and its relation to hydrogen cyanide

1971 • 35 citations

Potential Curves for the Valence-Excited States of Silicon Monoxide. A Theoretical Study

1972 • 35 citations

Theoretical study of the molecular ions SiH−5 and SiH−3

1975 • 33 citations

Estimates of some molecular relativistic energies from single-centre expansions

1970 • 32 citations

Theoretical Study of the Barriers to Internal Rotation in Hydrogen Persulfide, HSSH

1969 • 29 citations

AB initio calculations for the 3d-exponent of phosphorus and sulphur

1970 • 28 citations

The electronic spectrum of silicon difluorid. A theoretical study

1973 • 28 citations

Hydrogen Bonds Involving Sulfur. II. The Hydrogen Sulfide–Hydrosulfide Complex

1971 • 25 citations

SCF LCAO MO calculations on ClO4−, HCl and ClF

1971 • 24 citations

Vertical electronic spectrum of CS molecule

1975 • 24 citations

Calculated properties for ClF

1973 • 23 citations

ab initio study of the electronic structures and heats of formation of some adducts of boron trifluoride

1973 • 23 citations

Dependence of the CH3SiH3 barrier to internal rotation on vibrational coordinates: Testing of models and effect of vibrations on the observed barrier height

1974 • 22 citations

ab initio molecular orbital study of the geometry of the interhalogens

1973 • 22 citations

An a b i n i t i o investigation of S8

1975 • 22 citations

Tetrahedral methane without 2s → 2p promotion and hybridization: Direct calculation of the effects of promotion and hybridization in CH4, NH3, H2O, and H2S

1973 • 21 citations

Nonempirical molecular orbital calculations on an .alpha.-sulfinyl carbanion

1967 • 21 citations

On the Structure of the Magnesium Difluoride Molecule

1972 • 20 citations

Barrier to internal rotation and π-bonding in mercaptoborane, H2BSH, studied by ab initio calculations

1974 • 19 citations

Theoretical study of the electronic structure of sulphur dioxide

1970 • 19 citations

Ab initio LCAO-MO-SCF study of the phosphoryl fluoride molecule, OPF3

1971 • 18 citations

Nonempirical study on the ion-pair type charge-transfer complex, pyridinium hydrochloride

1975 • 16 citations

Theoretical conformational analysis of a simple sulphilimine model

1975 • 16 citations

The electronic structure and computed molecular properties of the ground state of thioborine, HBS

1974 • 16 citations

Rotational Barrier and Electronic Structure of Monomethylphosphine from Ab Initio LCAO–MO–SCF Calculations

1972 • 16 citations

Non-empirical LCAO-MO-SCF calculations of the electronic structure of SiF2

1973 • 15 citations

Étude théorique de la structure électronique et des énergies de formation de quelques composés magnésiens typiques

1971 • 15 citations

Near Hartree Fock wave function and computed molecular properties of methinophosphide, HCP

1974 • 15 citations

SCF and CI Studies of Bonding and Physical Properties of Hydrogen Chloride

1972 • 15 citations

SCF calculations on Li₂S

1974 • 13 citations

Étude conformationnelle de la molécule MgF2 à l'aide de calculs a priori et semi-empiriques

1972 • 12 citations

Theoretical study of the structure of some trigonal radicals

1974 • 11 citations

Ab initio computations on H2S: LCAOSCF wave functions without d orbitals

1970 • 11 citations

Ab initio calculations on large molecules using molecular fragments. Characterization of unsaturated sulfur-containing molecules

1974 • 11 citations

The rôle of d functions in the Si—N bond

1973 • 10 citations

Theoretical calculations of the hydrolysis energies of some high energy molecules. I. Phosphoric and carboxylic acid anhydrides

1975 • 10 citations

Ab initio Untersuchungen �ber Stabilit�t und Spektren des hypothetischen Molek�ls Si2H2

1972 • 9 citations

High precision valence bond potential curve for the Cl2 molecule

1970 • 9 citations

Ab initio calculation of the electronic structure and the barrier to pyramidal inversion for H3S+

1974 • 8 citations

Calculations of force constants and dipole moment derivatives in silane

1971 • 8 citations

Force constants and frequencies for PH3

1973 • 8 citations

Ab Initio Molecular Orbital Study of Sodium Nitroxide

1971 • 7 citations

On the barrier to internal rotation in phosphineborane

1973 • 7 citations

Hypotheses on the participation of outer vacant atomic orbitals in the formation of molecules in the light of modern quantum-chemical calculations

1973 • 7 citations

A comparison of the electronic structure of H2S, Li2S and Na2S

1975 • 6 citations

An approximation for gaussian d-orbital exponents of second-row atoms for LCAO MO SCF studies

1971 • 6 citations

Ab initio calculations of the rotational barrier in PH4NH2

1974 • 3 citations