Zobrazeno 1 - 10
of 47
pro vyhledávání: '"J. S. Binkley"'
Autor:
Michael J. Frisch, J. S. Binkley
Publikováno v:
International Journal of Quantum Chemistry. 24:331-337
The basis set convergence of the bond dissociation energies of the first-row diatomic molecules CO, N2, NO, O2, and F2 has been studied using fourth-order Moller–Plesset theory (MP4). Starting with a split-valence plus polarization basis set, impro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::de57ded627006c191c08b6b18d5fc3c8
https://doi.org/10.1002/qua.560240837
https://doi.org/10.1002/qua.560240837
Autor:
Robert A. Whiteside, H. B. Schlegel, Warren J. Hehre, Robert F. Hout, J. S. Binkley, John A. Pople, D. J. Defrees, Michael J. Frisch, R. Krishnan
Publikováno v:
International Journal of Quantum Chemistry. 20:269-278
Molecular orbital techniques for the ab initio computation of harmonic force constants are reviewed. Extensive applications with the split-valence 3-21G basis are described and a systematic comparison between theoretical and experimental frequencies
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a9cb135ecd5f9e08e03d742ffcf5ce12
https://doi.org/10.1002/qua.560200829
https://doi.org/10.1002/qua.560200829
Publikováno v:
International Journal of Quantum Chemistry. 16:225-241
The complete spin-orbital formulation of the analytical first and second derivatives of the Hartree-Fock (HF) energy as well as the analytical first derivative of the correlated second-order Moller-Plesset perturbation energy (MP2) is presented. Some
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7b80f76171a0b5780372a8cbfa981c0d
https://doi.org/10.1002/qua.560160825
https://doi.org/10.1002/qua.560160825
Publikováno v:
International Journal of Mass Spectrometry and Ion Processes. 102:313-329
The geometric structures and relative stabilities of monocyclic sulfur clusters (S6S12) are explored by means of ab initio quantum chemical calculations. The effects of polarization functions and electron correlation are included in these calculat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8349e471c090528d7f475f15590888fb
https://doi.org/10.1016/0168-1176(90)80067-d
https://doi.org/10.1016/0168-1176(90)80067-d
Autor:
J. S. Binkley
Publikováno v:
Journal of the American Chemical Society. 106:603-609
Calculs ab initio des conformations dans les etats singulets et triplets inferieurs, avec differents ensembles de base et en tenant compte des effets de correlation au niveau MP4
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fc6c88b9d432a5379723f2135e8b73b5
https://doi.org/10.1021/ja00315a024
https://doi.org/10.1021/ja00315a024
Autor:
John A. Pople, J. S. Binkley
Publikováno v:
Chemical Physics Letters. 45:197-200
The relative energy of cis- and trans-1,2-difluoroethylene is investigated by ab initio molecular orbital theory. Hartree—Fock theory predicts the cis isomer to be most stable with the largest basis set used. Some evidence is found for steric attra
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::aeb6a504bbcd704f74f6b04e16b5d150
https://doi.org/10.1016/0009-2614(77)80251-0
https://doi.org/10.1016/0009-2614(77)80251-0
Publikováno v:
The Journal of Chemical Physics. 72:650-654
A contracted Gaussian basis set (6‐311G**) is developed by optimizing exponents and coefficients at the Mo/ller–Plesset (MP) second‐order level for the ground states of first‐row atoms. This has a triple split in the valence s and p shells to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e6a218fd8f320d15e81e73c157068ce5
https://doi.org/10.1063/1.438955
https://doi.org/10.1063/1.438955
Publikováno v:
Journal of the American Chemical Society. 100:373-379
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9f3d3f7ed8c7f10b7203a46e8dea3448
https://doi.org/10.1021/ja00470a003
https://doi.org/10.1021/ja00470a003
Publikováno v:
The Journal of Physical Chemistry. 89:4647-4654
Energies from ab initio electronic structure calculations, combined with empirically derived bond correction factors for Si-H and Si-Cl bonds, have been used to derive a consistent set of heats of formation for the complete set of SiH/sub n/, SiCl/su
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::46c7cdd1f290568da7905f65918e32ac
https://doi.org/10.1021/j100267a046
https://doi.org/10.1021/j100267a046
Publikováno v:
Chemical Physics Letters. 122:219-224
The geometries, binding energies and vibrational frequencies of P2, P4 and P8 are computed by means of accurate ab initio molecular orbital techniques. P4 is found to be considerably more stable than either P2 or P8. Large basis sets and electron cor
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fce8f030480130bb70406b873efb8a0d
https://doi.org/10.1016/0009-2614(85)80566-2
https://doi.org/10.1016/0009-2614(85)80566-2