Zobrazeno 1 - 6
of 6
pro vyhledávání: '"R. E. Kari"'
Publikováno v:
Canadian Journal of Chemistry. 51:2055-2058
The hydrogen molecule is treated with the [Formula: see text] regarded as part of the Hamiltonian, rather than as a perturbation as was done by Kolos and Wolniewicz. Specimen results are presented for H2 and D2.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9c90f38042c45ad20b93d1e00a777c21
https://doi.org/10.1139/v73-306
https://doi.org/10.1139/v73-306
Autor:
R. E. Kari, I. G. Csizmadia
Publikováno v:
The Journal of Chemical Physics. 46:1817-1823
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::35b1532bd245923b54bd6f101d588e26
https://doi.org/10.1063/1.1840940
https://doi.org/10.1063/1.1840940
Autor:
Imre G. Csizmadia, R. E. Kari
Publikováno v:
International Journal of Quantum Chemistry. 6:401-406
Ground state single determinant LCAO-MO-SCF wave functions, using a large contracted Gaussian basis set (6s, 2p, 1d/3s, 1p), have been computed for the 9 electron molecular systems of CH3 and NH. The minimum energies obtained using Roothaan's open sh
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ae56634fa526b803abc540639db2fffc
https://doi.org/10.1002/qua.560060302
https://doi.org/10.1002/qua.560060302
Autor:
R. E. Kari, Imre G. Csizmadia
Publikováno v:
The Journal of Chemical Physics. 56:4337-4344
Ground state LCAO‐MO‐SCF wavefunctions, using a large contracted Gaussian basis set, have been constructed for NH3 and CH3−. These wavefunctions were determined for four points along the inversion coordinates of the respective molecules, and we
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::508d548f4bad24dad93a08f3b4af1045
https://doi.org/10.1063/1.1677869
https://doi.org/10.1063/1.1677869
Autor:
Imre G. Csizmadia, R. E. Kari
Publikováno v:
The Journal of Chemical Physics. 46:4585-4590
Ab initio LCAO MO SCF calculations have been performed on CH3+ with a C–H bond length of 1.95 Bohr a.u., using Gaussian‐type functions (GTF) as the basis set. By successive increases in the size of the basis set (N) of GTF's (N=12, 20, 28, 36, 40
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::597815f0f6e9d8a35f100becbc9fea06
https://doi.org/10.1063/1.1840605
https://doi.org/10.1063/1.1840605
Autor:
R. E. KARI, I. G. CSIZMADIA
Publikováno v:
Chemischer Informationsdienst. 8
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f92f6f6c0860d820d67965ea5f6782b0
https://doi.org/10.1002/chin.197739005
https://doi.org/10.1002/chin.197739005