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Study of wave function tails and reactivity from exterior electron model
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The exterior electron model was found to provide a means to test wave function tails of individual molecular orbitals and also to study reactivity of molecules as discussed by the authors, and it was used for NH3, CO, H2O, and H2S at various levels of basis sets.Abstract:
The exterior electron model was found to provide a means to test wave function tails of individual molecular orbitals and also to study reactivity of molecules. Demonstrative ab initio calculations were made for NH3, CO, H2O, and H2S at various levels of basis sets.read more
Citations
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Molecular-beam studies of Penning ionization
TL;DR: In this paper, the authors present a review of the recent progress in both experiment and interpretation of Penning ionization in larger systems and assess the prospects for attaining a global understanding of the reaction.
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State‐resolved collision energy dependence of Penning ionization cross sections for N2 and CO2 by He*23S
TL;DR: In this paper, the state-resolved collision-energy dependences of Penning ionization cross sections σ(E) were measured in an energy range (60
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Penning ionization of (CH3)4C and (CH3)3CCl by collision with He*(2 3S) metastable atoms
TL;DR: In this article, the angular and collision energy resolved Penning ionization electron spectra (PIES) revealed peculiar features for the totally symmetric ionized state of the target molecules which can be ascribed to ionization from a molecular orbital having carbon 2s atomic orbital characters.
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The valence orbitals of NH3 by electron momentum spectroscopy: Quantitative comparisons using Hartree-Fock limit and correlated wavefunctions
TL;DR: In this article, the binding energies and momentum distributions of the four valence orbitals of H 2 S have been measured by high-resolution electron momentum spectroscopy and compared on a quantitative basis with target Hartree-Fock approximation calculations using SCF wavefunctions.
Journal ArticleDOI
Exterior Characteristics of Molecular Orbitals and Molecular Surfaces as Studied by Atomic Probes
TL;DR: A brief survey of studies on exterior characteristics of molecules conducted by means of atomic probes, mostly by metastable states of rare gas atoms in collisional ionization experiments can be found in this paper.
References
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Journal ArticleDOI
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
TL;DR: In this article, a contract Gaussian basis set (6•311G) was developed by optimizing exponents and coefficients at the Mo/ller-Plesset (MP) second-order level for the ground states of first-row atoms.
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Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules
TL;DR: In this article, an extended basis set of atomic functions expressed as fixed linear combinations of Gaussian functions is presented for hydrogen and the first row atoms carbon to fluorine, where each inner shell is represented by a single basis function taken as a sum of four Gaussians and each valence orbital is split into inner and outer parts described by three and one Gaussian function, respectively.
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Self‐Consistent Molecular Orbital Methods. IV. Use of Gaussian Expansions of Slater‐Type Orbitals. Extension to Second‐Row Molecules
TL;DR: In this paper, the 3s and 3p Slater-type atomic orbitals are represented by a small number of Gaussian functions and the use of these Gaussian representations in self-consistent molecular orbital calculations is presented.
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REACTIONS OF EXCITED ATOMS AND MOLECULES WITH ATOMS AND MOLECULES. III. RELATIVE CROSS SECTIONS FOR PENNING- AND ASSOCIATIVE IONIZATION BY He(2$sup 1$S)-AND He(2$sup 3$S)-METASTABLES.
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Electronic Structure and Inversion Barrier of Ammonia
TL;DR: In this paper, the Hartree-Fock approximation of planar and pyramidal conformations of ammonia in its ground electronic state has been shown to have a lower total energy (ETequil) than any other such calculations which have been carried out.