Zobrazeno 1 - 10
of 68
pro vyhledávání: '"C W, Kern"'
Autor:
C. W. Kern, G. D. Carney
Publikováno v:
International Journal of Quantum Chemistry. 9:317-323
A variational method is used to obtain vibration-rotation energies from potential functions which were derived by inverting observed band origins via perturbation theory. For the molecules SO2, NO2, CIO2, H2S, O3, H2O, D2O, and HDO we rind significan
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::03c3ef5261d888e70ae20050ae3373f4
https://doi.org/10.1002/qua.560090840
https://doi.org/10.1002/qua.560090840
Publikováno v:
International Journal of Quantum Chemistry. 55:393-410
Ab initio self-consistent-field calculations are reported for electronic states of beryllium clusters comprised of 93, 105, 111, and 123 atoms. The respective clusters correspond to coordination shells 12-15 of a central Be atom with internuclear sep
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f3388cf93ab7e1f1b466ba99329a9c64
https://doi.org/10.1002/qua.560550504
https://doi.org/10.1002/qua.560550504
Publikováno v:
The Journal of Chemical Physics. 103:2555-2560
Results of extensive studies of metallic beryllium modeled with 135 atoms are reported using a first‐principles total energy molecular cluster approach based on the local density approximation. Binding energy, ionization potential, charge density,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f1fa4e60c2ff6b1d8faf51f93898e1f6
https://doi.org/10.1063/1.469677
https://doi.org/10.1063/1.469677
Publikováno v:
International Journal of Quantum Chemistry. 41:733-747
Hartree–Fock–Roothaan studies are reported for low-lying electronic states of metallic beryllium as modeled by a moiety of 135 beryllium atoms. The system corresponds to 16 coordination shells of a central Be with internuclear separations derived
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::655be8bdef06af350fdf1cc5bf738fc2
https://doi.org/10.1002/qua.560410510
https://doi.org/10.1002/qua.560410510
Publikováno v:
The Journal of Chemical Physics. 96:3756-3766
Ab initio spin–orbit full configuration‐interaction calculations in the context of relativistic effective core potentials are reported for the weakly bound metal dimer LiBe, a three‐valence‐electron system. The effects of basis set on the ene
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eb07c76b29dbf646c0f6090b32cab5f1
https://doi.org/10.1063/1.461880
https://doi.org/10.1063/1.461880
Publikováno v:
Journal of Cluster Science. 2:19-28
Ab initio calculations are reported for the simplest heteronuclear metal cluster, LiBe. Full spin-orbit configuration interaction calculations in the context of relativistic effective core potentials lead to accurate potential energy curves for low-l
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7d83704d6092a08495f1f0c944ce46c9
https://doi.org/10.1007/bf00702932
https://doi.org/10.1007/bf00702932
Publikováno v:
The Journal of Physical Chemistry. 94:7771-7774
Results of ab initio Hartree-Fock calculations are presented for the nine-coordination-shell cluster Be{sub 69}. Binding energy, ionization potential, electrical field gradient, nuclear-electrostatic potential, diamagnetic shielding constant, second
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9da5f23e8fac56585848e233e0669d49
https://doi.org/10.1021/j100383a006
https://doi.org/10.1021/j100383a006
Publikováno v:
International Journal of Quantum Chemistry. 38:225-240
Ab initio self-consistent field calculations are reported for electronic states of beryllium clusters comprised of 81 and 87 atoms. The clusters correspond to the tenth and eleventh coordination shells of a central Be with internuclear separations de
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1d3c7b0492176c4ebab5b2e8c50c547f
https://doi.org/10.1002/qua.560382423
https://doi.org/10.1002/qua.560382423
Publikováno v:
Molecular Physics. 30:1273-1282
The one and two-electron fine-structure constants for the 2p 3Π u state of the H2 molecule have been calculated using all-integral, ab initio methods for a variety of molecular wavefunctions. The results have been averaged over the first three vibra
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3b6e128748c847dcf4d8793ae45e8749
https://doi.org/10.1080/00268977500102801
https://doi.org/10.1080/00268977500102801
Publikováno v:
The Journal of Chemical Physics. 63:1621-1633
Electron density maps for series of diatomic alkali halide molecules are determined from near‐Hartree–Fock wavefunctions. The charge distributions in these molecules are analyzed in terms of the total‐molecular density and density‐difference
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3716639e02def4d46e2fd4571453e345
https://doi.org/10.1063/1.431488
https://doi.org/10.1063/1.431488