Journal ArticleDOI
Near hartree-fock energy and equilibrium geometry of CH+5
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In this paper, near Hartree-Fock calculations with carefully optimized basis sets of gaussian lobes are performed for the difference possible geometries of CH + 5. Equilibrium bond lengths and angles are calculated in every case.About:
This article is published in Chemical Physics Letters.The article was published on 1970-05-01. It has received 87 citations till now. The article focuses on the topics: Bond length & Saddle point.read more
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AB INITIO Molecular Orbital Theory
TL;DR: In this paper, the use of theoretical models as an alternative to experiment in making accurate predictions of chemical phenomena is discussed, and the formulation of theoretical molecular orbital models starting from quantum mechanics is discussed.
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Quantum Theory of Atoms in Molecules–Dalton Revisited
TL;DR: In this article, it is demonstrated that the topological property that defines the atom determines the definition of its average properties, and that the quantum mechanics has been shown to account for the properties of isolated atoms and for the total properties of a molecular system.
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Correlation energies in the spin-density functional formalism
TL;DR: In this article, the electron-gas expression for correlation between electrons of different spins was applied to the calculation of excitation energies for the first and second-row atoms and to the determination of ground state properties for small polyatomic molecules, such as CH2, CH4, CH 4, CH 6, CH 7, CH 8, CH 9, CH 10, CH 11, CH 12, CH 14, CH 15, CH 16, CH 17, CH 18, CH 19, CH 20, CH 21, CH 22, CH 23, CH 24, CH 25,
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CH5+: The Infrared Spectrum Observed
TL;DR: A complex, high-resolution infrared spectrum of CH5+ corresponding to the C-H stretching band in the 3.4-micrometer region is reported, and comparison with other carbocation spectra strongly suggests that the transitions are due to CH5+.
References
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Journal ArticleDOI
Super acids. III. Protonation of alkanes and intermediacy of alkanonium ions, pentacoordinated carbon cations of CH5+ type. Hydrogen exchange, protolytic cleavage, hydrogen abstraction; polycondensation of methane, ethane, 2,2-dimethylpropane and 2,2,3,3-tetramethylbutane in FSO3H-SbF5
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Chemistry in super acids. I. Hydrogen exchange and polycondensation of methane and alkanes in FSO3H-SbF5 ("magic acid") solution. Protonation of alkanes and the intermediacy of CH5+ and related hydrocarbon ions. The high chemical reactivity of "paraffins" in ionic solution reactions
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Reactions of Gaseous Ions. XIV. Mass Spectrometric Studies of Methane at Pressures to 2 Torr
Frank H. Field,M. S. B. Munson +1 more
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Direct Calculation of Approximate Natural Orbitals and Natural Expansion Coefficients of Atomic and Molecular Electronic Wavefunctions. II. Decoupling of the Pair Equations and Calculation of the Pair Correlation Energies for the Be and LiH Ground States
TL;DR: In this paper, a set of decoupled equations for the different electron pairs is derived, which corresponds to the physical model of independent electron pairs in the Hartree-Fock field of the other electrons.
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Ab initio calculations on small hydrides including electron correlation: I. The BeH2 molecule in its ground state
TL;DR: In this paper, a method of calculating directly approximate natural orbitals in the electron pair approximation is applied to the ground state of the BeH2 molecule, which is not known from experiment.