Výsledky vyhledávání - "J. M. SCHULMAN"

Ethylene Molecule in a Gaussian Basis. II. Contracted Bases

Autor: C. Hollister, J. M. Schulman, Jules W. Moskowitz

Publikováno v: The Journal of Chemical Physics. 46:2759-2764

A self‐consistent‐field calculation on ground‐state ethylene was performed using a large (sp) Gaussian basis. An upper bound to the Hartree—Fock energy and a lower bound to the correlation energy were obtained.A SCF study was made using sets

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::07d493c6584944e083ef3da3819b85b0
https://doi.org/10.1063/1.1841110

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Hydrogen‐Atom Polarizability as a Hartree–Fock Perturbation Expansion: A Geometric Approximation to Atomic Polarizabilities

Autor: J. M. Schulman, J. I. Musher

Publikováno v: The Journal of Chemical Physics. 49:4845-4848

The hydrogen‐atom dipole polarizability α is obtained by a double perturbation expansion based on a Hartree–Fock H0. The expansion α = α0 + λα1 + λ2α2 + ···, where λ is the continuous parameter for the Hartree–Fock perturbing potenti

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::029478e1f3fe99b591260880eb897aff
https://doi.org/10.1063/1.1669968

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Benzene and Its Ionized States

Autor: J. M. Schulman, Jules W. Moskowitz

Publikováno v: The Journal of Chemical Physics. 47:3491-3495

Benzene ground and two pi ionized states, 2A2u and 2E1g, have been studied by the self‐consistent‐field method using contracted Gaussians as basis. Ionization potentials are assigned. A transfer of sigma charge density from hydrogen to carbon has

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::c6028967cbe73408531fb61a1c701868
https://doi.org/10.1063/1.1712415

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Preliminary Results of a Self‐Consistent‐Field Study of the Benzene Molecule

Autor: J. W. Moskowitz, J. M. Schulman

Publikováno v: The Journal of Chemical Physics. 43:3287-3290

Self‐consistent‐field calculations, using small sets of Gaussian expansion functions, have been performed for the benzene molecule. All 42 electrons were considered explicitly. Some interspersion of sigma and pi levels has been found. Computed io

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d55862c61635919f98c69bdffc8094c9
https://doi.org/10.1063/1.1697302

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