The classical and nonclassical forms of protonated acetylene, C2H+3. Structures, vibrational frequencies, and infrared intensities from explicitly correlated wave functions

Ab initio molecular orbital theory

1976 • 7,942 citations

Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms

1970 • 4,990 citations

Gaussian-Type Functions for Polyatomic Systems. I

1965 • 4,930 citations

The World of Quantum Chemistry

1974 • 678 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

Molecular orbital theory of the electronic structure of organic molecules. 40. Structures and energies of C1-C3 carbocations including effects of electron correlation

1981 • 343 citations

Velocity-Modulated Infrared Laser Spectroscopy of Molecular Ions: The<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi>ν</mml:mi></mml:mrow><mml:mrow><mml:mn>1</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>Band of HC<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow…

1983 • 326 citations

Systematic study of molecular anions within the self-consistent-field approximation: OH−, CN−, C2H−, NH−2, and CH−3

1985 • 316 citations

Analytic gradients from correlated wave functions via the two-particle density matrix and the unitary group approach

1980 • 301 citations

Analytic evaluation and basis set dependence of intensities of infrared spectra

1986 • 291 citations

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

1971 • 253 citations

The shape-driven graphical unitary group approach to the electron correlation problem. Application to the ethylene molecule

1982 • 237 citations

The electronic structure of atoms and molecules : a survey of rigorous quantum mechanical results

1972 • 224 citations

A systematic theoretical study of harmonic vibrational frequencies: The ammonium ion NH4+ and other simple molecules

1980 • 182 citations

Electron correlation in small molecules

1976 • 181 citations

Calculation of one‐electron properties using limited configuration interaction techniques

1981 • 140 citations

Multiplicity of the ground state and magnitude of the T1-S0 gap in substituted carbenes

1978 • 135 citations

Molecular orbital theory of simple carbonium ions

1972 • 126 citations

Structure and stability of the carbocations C2H3+ and C2H4X+, X = hydrogen, fluorine, chlorine, and methyl. Ab initio investigation including electron correlation and a comparison with MINDO/3 results

1978 • 122 citations

Have the ions C2H+3 and C2H+5 classical or non-classical structure?

1973 • 96 citations

Molecular orbital study of some protonated bases

1982 • 92 citations

Infrared studies of molecular ions. I. The ν3 band of NH4+

1983 • 79 citations

Molecular orbital theory of the electronic structure of molecules. 33. The effect of .alpha.-electropositive substituents on the stabilities of carbenium ions

1977 • 71 citations

Observation of the infrared ν2 band (CH stretch) of protonated hydrogen cyanide HCNH+

1984 • 62 citations

Infrared intensities of H3O+, H2DO+, HD2O+, and D3O+

1983 • 61 citations

Molecular orbital theory of the electronic structure of molecules. 35. .beta.-Substituent effects on the stabilities of ethyl and vinyl cations. Comparison with isoelectronic methyl boranes. The relative importance of hyperconjugative and inductive effects

1977 • 60 citations

A CI study of the classical and nonclassical structures of the vinyl cation and their optimum path for rearrangement

1976 • 56 citations

The ν3 vibrational spectrum of the free ammonium ion (NH4+)

1983 • 56 citations

Molecular orbital studies of the energies and structure of polyatomic cations

1976 • 52 citations

Difference frequency laser spectroscopy of the ν1 fundamental band of HOCO+

1985 • 52 citations

Theoretical study of the structure and spectroscopic characteristics of protonated carbon dioxide

1985 • 46 citations

Vibrational frequencies and infrared intensities for H2CN+, protonated HCN

1984 • 40 citations

Nonempirical LCAO MO SCF Calculation on Acetylene, Vinylidene Carbene, and the Vinyl Cation

1971 • 35 citations

Classical and nonclassical structures of the vinyl cation. An accurate computational determination of their relative stabilities and optimum rearrangement path

1976 • 34 citations

.alpha.-Silicon-substituted vinyl cations. A theoretical ab initio investigation

1982 • 29 citations

Vibrational frequencies for the classical and nonclassical forms of protonated acetylene–C2H+3

1984 • 26 citations

Vinyl cations. Comparison of gas-phase thermodynamic and solvolysis data with ab initio MO calculations

1981 • 25 citations

Ab initio and semiempirical study of the energy and geometry of ion-molecule pairs. 5. Vinyldiazonium cation in vacuo and in solution

1982 • 14 citations

Molecular orbital model studies of the effect of strain on hyperconjugation in carbonium ions

1978 • 11 citations

Uniform quality gaussian basis sets for molecular calculations. II. C₂ hydrocarbons

1980 • 10 citations

Geometry optimizations with a small contracted gaussian basis set

1976 • 5 citations