Zobrazeno 1 - 10
of 45
pro vyhledávání: '"Maurice E. Schwartz"'
Autor:
Richard C. Liedtke, Peter A. Kollman, Edward F. Hayes, Phil Pendergast, Stephen Rothenberg, Maurice E. Schwartz
Publikováno v:
International Journal of Quantum Chemistry. 10:77-83
The concept of a quantum chemical system (QCS) as a viable and useful tool in quantum chemical calculations requires that the system be continuously modified and expanded to handle new developments. The MOLE QCS, as originally conceived, was designed
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ff5c00fc2cc95cc3b2e616a6a033b87e
https://doi.org/10.1002/qua.560100807
https://doi.org/10.1002/qua.560100807
Autor:
Stephen Rothenberg, With Peter Kollman, Maurice E. Schwartz, Edward F. Hayes, Leland C. Allen
Publikováno v:
International Journal of Quantum Chemistry. 4:715-725
A Quantum Chemistry System is proposed as a solution to the problem of implementing new techniques to study molecular structure. The criteria for such a system are described and the MOLE Quantum Chemistry System is presented as a demonstration of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8676b6600122bd6a2dc4ec5220059f03
https://doi.org/10.1002/qua.560040736
https://doi.org/10.1002/qua.560040736
Autor:
Maurice E. Schwartz, Charles M. Quinn
Publikováno v:
The Journal of Chemical Physics. 74:5181-5185
The chemistry of large systems such as clusters may be readily investigated by valence‐electron theories based on model potentials, but such an approach does not allow for the examination of core‐electron binding energies which are commonly measu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cca191fe576bf0d7f207189b3e96745c
https://doi.org/10.1063/1.441728
https://doi.org/10.1063/1.441728
Publikováno v:
The Journal of Chemical Physics. 62:1521-1525
The previously developed simple valence−only electronic structure theory based on atomic core model potentials is extended to many−electron systems containing first row atoms. For a given atom, two additional parameters have been incorporated int
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::363d0247d59c6543b83a9daae8e78090
https://doi.org/10.1063/1.430616
https://doi.org/10.1063/1.430616
Autor:
Maurice E. Schwartz
Publikováno v:
Applications of Surface Science. :157-163
OAl3, OAl4, and two different OAl6 clusters are used to model O chemisorption in the threefold sites of the (111) face of Al metal. A gaussian-based model potential theory for valence electrons only allows the ready calculation of the equilibrium O p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5c83e2871501cd7fd66d09be47a7e2e4
https://doi.org/10.1016/0378-5963(82)90062-9
https://doi.org/10.1016/0378-5963(82)90062-9
Publikováno v:
Journal of the American Chemical Society. 98:526-529
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d78fdffe5d05904634565279a888c3ef
https://doi.org/10.1021/ja00418a034
https://doi.org/10.1021/ja00418a034
Autor:
Maurice E. Schwartz, Charles M. Quinn
Publikováno v:
Surface Science. 106:258-264
A valence-electron theory based on model potentials for atomic cores has been developed to allow one readily to calculate for clusters such quantities as relative geometries and energies, valence orbital energies and ionization energies, charge distr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f259d56cf5af10c5ec00d162ffb065ab
https://doi.org/10.1016/0039-6028(81)90209-0
https://doi.org/10.1016/0039-6028(81)90209-0
Autor:
Maurice E. Schwartz
Publikováno v:
Chemical Physics Letters. 43:291-294
The well-known nodeless Slater-type orbitals are exact eigenfunctions of the atomic one-electron model hamiltonian with model potential V M = (−α/ r ) + [ n ( n −1) − l ( l + 1)]/2 r 2 , and eigenvalue E M = − 1 2 (α/ n ) 2 . This potential
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::783515e62844f889c633ac32a18ba943
https://doi.org/10.1016/0009-2614(76)85305-5
https://doi.org/10.1016/0009-2614(76)85305-5
Autor:
Maurice E. Schwartz
Publikováno v:
Chemical Physics Letters. 40:1-4
The H3O radical has been studied within the ab initio LCAO SCF MO model. A flexible basis set including diffuse basis functions at both O and H has been used in order to represent the excited states adequately. Calculated excitation energies are 1.87
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c2ca1b4185633b216d886a667ab9dd97
https://doi.org/10.1016/0009-2614(76)80106-6
https://doi.org/10.1016/0009-2614(76)80106-6
Publikováno v:
The Journal of Chemical Physics. 47:5325-5334
Self‐consistent‐field and CI variational calculations are presented for the ground state of H3+ using a basis of floating 1s Gaussian orbitals. The best SCF calculation, thought to be near the Hartree—Fock limit, gives E=−1.29993 a.u. for Re=
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0a77d4fb60850e907f65e949705779d5
https://doi.org/10.1063/1.1701797
https://doi.org/10.1063/1.1701797