Geometries, singlet-triplet separations, dipole moments, ionization potentials, and vibrational frequencies in methylene (CH2) and halocarbenes (CHF, CF2, CCl2, CBr2, and CI2)

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

1980 • 19,673 citations

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

1986 • 17,918 citations

Molecular Spectra and Molecular Structure

1979 • 15,902 citations

Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation

1986 • 4,006 citations

The self-consistent electron pairs method for multiconfiguration reference state functions

1982 • 404 citations

The potential surface and stretching frequencies of X̃ 3B1 methylene (CH2) determined from experiment using the Morse oscillator-rigid bender internal dynamics Hamiltonian

1988 • 295 citations

Methylene: A study of the X̃ 3B1 and ã 1A1 states by photoelectron spectroscopy of CH−2 and CD−2

1985 • 294 citations

Far infrared laser magnetic resonance of singlet methylene: Singlet–triplet perturbations, singlet–triplet transitions, and the singlet–triplet splittinga)

1983 • 284 citations

The spectrum and structure of singlet CH ₂

1966 • 278 citations

A theoretical survey of unsaturated or multiply bonded and divalent silicon compounds. Comparison with carbon analogs

1986 • 272 citations

Methylene: A Paradigm for Computational Quantum Chemistry

1986 • 229 citations

Geometry and singlet-triplet energy gap in methylene: a critical review of experimental and theoretical determinations

1985 • 190 citations

Analytical gradient of the linear combination of Gaussian-type orbitals—local spin density energy

1989 • 170 citations

THE ABSORPTION SPECTRUM OF CF₂

1967 • 168 citations

Structure and energetics of simple carbenes methylene, fluoromethylene, chloromethylene, bromomethylene, difluoromethylene, and dichloromethylene

1977 • 166 citations

A theoretical survey of singly bonded silicon compounds. Comparison of the structures and bond energies of silyl and methyl derivatives

1986 • 165 citations

Photoelectron spectroscopy of the halocarbene anions HCF−, HCCl−, HCBr−, HCI−, CF−2, and CCl−2

1988 • 159 citations

Correlation-consistent singlet–triplet gaps in substituted carbenes

1988 • 147 citations

On the 1A1–3B1 separation in CH2 and SiH2

1987 • 138 citations

Theoretical Chemistry Comes Alive: Full Partner with Experiment

1985 • 124 citations

A refined potential surface for the X̃ 3B1 electronic state of methylene CH2

1983 • 120 citations

Vacuum ultraviolet photoelectron spectroscopy of transient species. Part 4.—Difluoromethylene and ozone

1974 • 116 citations

Analysis of CH2 ã 1A1 (1,0,0) and (0,0,1) Coriolis-coupled states, ã 1A1–X̃ 3B1 spin–orbit coupling, and the equilibrium structure of CH2 ã 1A1 state

1989 • 109 citations

Emission and energy transfer of triplet difluoromethylene produced in the reaction of oxygen atoms with tetrafluoroethylene

1978 • 109 citations

Theoretical studies of the low-lying states of ScO, ScS, VO, and VS

1986 • 108 citations

Matrix-Isolation Study of the Vacuum-Ultraviolet Photolysis of Methyl Fluoride. The Infrared Spectra of the Free Radicals CF, HCF, and H2CF

1969 • 108 citations

An a b i n i t i o determination of the potential-energy surfaces and rotation–vibration energy levels of methylene in the lowest triplet and singlet states and the singlet–triplet splitting

1989 • 107 citations

Theoretical study on neutral and anionic halocarbynes and halocarbenes

1991 • 96 citations

Effect of electron correlation on the topological properties of molecular charge distributions

1988 • 93 citations

Core–core and core–valence correlation

1988 • 92 citations

An analytical six-dimensional potential energy surface for (HF)2 from a b i n i t i o calculations

1988 • 88 citations

The multiplicity of substituted acyclic carbenes and related molecules

1979 • 86 citations

Methylene: ab initio vibronic analysis and reinterpretation of the spectroscopic and negative ion photoelectron experiments

1978 • 81 citations

Laser photoelectron spectroscopy of vibrationally relaxed CH−2: A reinvestigation of the singlet–triplet splitting in methylene

1984 • 78 citations

Halocarbenes CHF, CHCl, and CHBr: geometries, singlet-triplet separations, and vibrational frequencies

1986 • 75 citations

The microwave spectrum, force field and dipole moment of CF2

1973 • 72 citations

Doppler-limited dye laser excitation spectroscopy of DCF

1981 • 72 citations

The millimeter- and submillimeter-wave spectrum of dichlorocarbene CCl2: Electronic structure estimated from the nuclear quadrupole coupling constants

1989 • 71 citations

The equilibrium geometry, potential function, and rotation-vibration energies of CH2 in the X̃ 3B1 ground state

1982 • 71 citations

The ν2 fundamental band of triplet CH2

1986 • 70 citations

Theoretical investigation of chlorofluorocarbon degradation processes: structures and energetics of XC(0)0x intermediates (X = F, Cl)

1990 • 64 citations

Analysis of the laser photoelectron spectrum of CH−2

1985 • 60 citations

An ab initio study of the electronic spectrum of dichlorocarbene CCl2

1985 • 56 citations

Singlet-triplet energy gaps in chlorine-substituted methylenes and silylenes

1990 • 56 citations

An a b i n i t i o calculation of ν1 and ν3 for triplet methylene (X̃ 3B1 CH2) and the determination of the vibrationless singlet–triplet splitting T e(ã 1A1)

1987 • 51 citations

Singlet–triplet energy gaps in fluorine-substituted methylenes and silylenes

1990 • 49 citations

Laser-induced fluorescence spectrum of argon matrix-isolated dichlorocarbene

1975 • 46 citations

Initial vibrational distribution and relaxation of 3CF2 produced in the reaction of oxygen atoms with tetrafluoroethylene

1982 • 43 citations

Calculation of equilibrium geometries and harmonic frequencies by theLCGTO-MCP-local spin density method

1990 • 43 citations

Vibrationally unrelaxed fluorescence in matrix isolated CF2

1976 • 38 citations

Free radicals by mass spectrometry. XXXVII. The ionization potential and heat of formation of dichlorocarbene

1968 • 34 citations

Singlet-triplet separation in dibromomethylene

1980 • 29 citations

Laser excitation spectra and lifetimes of CBrCl and CBr2 in solid Ar

1980 • 27 citations

On an electron diffraction study of the structure of the dibromomethylene radical

1974 • 27 citations

Ground states of molecules. XXXI. MINDO/3 study of methylene, nitrenium ion, and oxygen

1975 • 23 citations

On the prediction of the structures of simple and hypervalent hydrides and fluorides containing unpaired electrons

1989 • 16 citations

LCGTO‐LSD calculations for CH₂

1986 • 15 citations