Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Jawed A. Jafri"'
Autor:
Jawed A. Jafri, Donald H. Phillips
Publikováno v:
Journal of the American Chemical Society. 112:2586-2590
The ground and lower excited states of methyl peroxy, CH3O2, radical have been investigated at the selected pseudofirst-order configuration interaction level by use of a double-zeta basis set. Selected singles and doubles calculations using a polariz
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::214b73d660e8d360a74ac67a049bab44
https://doi.org/10.1021/ja00163a017
https://doi.org/10.1021/ja00163a017
Autor:
Jawed A. Jafri, Donald H. Phillips
Publikováno v:
ChemInform. 21
The ground and lower excited states of methyl peroxy, CH3O2, radical have been investigated at the selected pseudofirst-order configuration interaction level by use of a double-zeta basis set. Selected singles and doubles calculations using a polariz
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0a3d466ac3a9f8b6ce49e9522e29678f
https://doi.org/10.1002/chin.199028082
https://doi.org/10.1002/chin.199028082
Autor:
Jawed A. Jafri, Jerry L. Whitten
Publikováno v:
Theoretica Chimica Acta. 44:305-313
Approximate natural orbitals are determined iteratively from CI expansions constructed using first-order perturbation theory in order to investigate the possibility of eliminating the complete transformation of MO integrals on each iteration. Results
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7c8e2d4db064502cbb9228ed5dd9ca0f
https://doi.org/10.1007/bf00551172
https://doi.org/10.1007/bf00551172
Publikováno v:
The Journal of Chemical Physics. 66:5167-5172
Ab initio SCF and CI calculations are reported for the sulfur nitride, SN, and disulfur dinitride, S2N2, molecules. Calculations on SN, varying the internuclear distance, are performed using a variety of basis sets to determine a suitable basis for S
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5add12b28b0db7bb9d2abca2b2390797
https://doi.org/10.1063/1.433779
https://doi.org/10.1063/1.433779
Publikováno v:
The Journal of Chemical Physics. 68:4005-4011
Ab initio effective core potentials have been obtained for the cadmium and mercury atoms by the methods of Kahn et al. (1976). Both two and twelve valence electron representations of Cd and Hg were tested for various atom state-configurations by comp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::586352167697a4d94c012caa36cf740f
https://doi.org/10.1063/1.436314
https://doi.org/10.1063/1.436314
Publikováno v:
The Journal of Chemical Physics. 74:6849-6856
Full valence and first-order CI wave functions are invariant with respect to unitary transformations among the valence orbitals. We exploit this degree of freedom and show that by transforming the valence orbitals into a corresponding orbital basis,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3e710a0ca212799d34af3ba912514417
https://doi.org/10.1063/1.441093
https://doi.org/10.1063/1.441093
The coreless Hartree--Fock effective potential (CHFEP) method is used to replace the core orbitals for atoms of the first three rows of the periodic table. Self-consistent field (SCF) calculations indicate that these effective potentials give Hartree
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::80ec61d7b94211ff683b7377fa05073d
https://doi.org/10.2172/7192907
https://doi.org/10.2172/7192907
