Zobrazeno 1 - 10
of 20
pro vyhledávání: '"J. W. Moskowitz"'
Publikováno v:
Recent Progress in Many-Body Theories ISBN: 9781461365358
By requiring an average backflow correlation, we select a particular Boys and Handy form for a variational wave function. This form explains roughly 75 percent of the correlation energy of the atoms Helium through Argon and some molecules. Good agree
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7618f322a709998a938cf35c13d43fba
https://doi.org/10.1007/978-1-4615-3466-2_20
https://doi.org/10.1007/978-1-4615-3466-2_20
Publikováno v:
The Journal of Chemical Physics. 63:1429-1444
The gas phase electronic absorption spectra of MnO3F and MnO3Cl have been measured in the visible and near ultraviolet regions. Interpretation has been made by comparison with a molecular calculation for each molecule by the SCF–Xα–SW method in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f3de029627243afbdab5d8a900f89f3e
https://doi.org/10.1063/1.431504
https://doi.org/10.1063/1.431504
Publikováno v:
Journal of Vacuum Science and Technology. 16:1266-1269
Quantum chemical ab initio computations have been used to characterize the molecular chemistry of silicon and hydrogen. It is concluded that the Lander vacancy model for the 7×7 reconstruction of the silicon (111) surface is endothermic by at least
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3bc15eba3c67b51bf05e481650201a46
https://doi.org/10.1116/1.570139
https://doi.org/10.1116/1.570139
Autor:
M. C. Harrison, J. W. Moskowitz
Publikováno v:
The Journal of Chemical Physics. 42:1726-1731
A series of nonempirical calculations are reported for the ethylene molecule, using the LCAO—SCF method with Gaussians as the basic expansion functions. Ground‐state calculations on the planar molecule at its experimental equilibrium position are
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::98447c79137d31edaaad9aab37a9c102
https://doi.org/10.1063/1.1696184
https://doi.org/10.1063/1.1696184
Autor:
M. C. Harrison, J. W. Moskowitz
Publikováno v:
The Journal of Chemical Physics. 43:3550-3555
A series of SCF calculations in a Gaussian basis are reported for the 10‐electron systems OH−, H2O, H3O+. For the most extensive basis, the total energy and dipole moment of H2O were computed to be −76.0421 and 0.782 a.u., respectively. The mol
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5cbbd0ea0b8903a101bac864c032ca2a
https://doi.org/10.1063/1.1696516
https://doi.org/10.1063/1.1696516
Autor:
J. W. Moskowitz, D. B. Neumann
Publikováno v:
The Journal of Chemical Physics. 50:2216-2236
The results of Hartree–Fock level self‐consistent‐field molecular orbital calculations using contracted Gaussian basis sets are reported for the ground states of the formaldehyde and carbon monoxide molecules. The best computed wavefunctions ar
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https://explore.openaire.eu/search/publication?articleId=doi_________::4328556ba9159404065015cc2465336d
https://doi.org/10.1063/1.1671354
https://doi.org/10.1063/1.1671354
Autor:
J. W. Moskowitz, D. Neumann
Publikováno v:
The Journal of Chemical Physics. 49:2056-2070
Self‐consistent‐field calculations are reported for the ground state of the water molecule in a contracted and uncontracted Gaussian basis set. The uncontracted set is shown to be near the Hartree–Fock limit for water. One‐electron properties
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https://explore.openaire.eu/search/publication?articleId=doi_________::00a074fed1231e7bc6996201768f0fba
https://doi.org/10.1063/1.1670367
https://doi.org/10.1063/1.1670367
Publikováno v:
Theoretica Chimica Acta. 6:191-216
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a37aab5ce61400bc0b81e3eb155f16a7
https://doi.org/10.1007/bf02394698
https://doi.org/10.1007/bf02394698
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
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https://explore.openaire.eu/search/publication?articleId=doi_________::d55862c61635919f98c69bdffc8094c9
https://doi.org/10.1063/1.1697302
https://doi.org/10.1063/1.1697302
Autor:
M. P. Barnett, J. W. Moskowitz
Publikováno v:
The Journal of Chemical Physics. 39:1557-1560
A configuration‐interaction calculation in a molecular orbital basis has been performed for the benzene molecule. The Goeppert‐Mayer and Sklar core approximation has been assumed. All three‐ and four‐center integrals have been accurately comp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::967d69f3e011630b5b0a3f234e338400
https://doi.org/10.1063/1.1734479
https://doi.org/10.1063/1.1734479