Zobrazeno 1 - 3
of 3
pro vyhledávání: '"Cecilia Björkman"'
Publikováno v:
Chemical Physics. 24:355-366
Ab initio calculations have been performed in order to investigate the ground state potential energy surface of the gas phase reaction NC + NO ⇌ NCNO. Both restricted (RHF) and unrestricted (UHF) Hartree-Pock approximations and direct configuration
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e6161bf750cc844b542c54297a64a32d
https://doi.org/10.1016/0301-0104(77)85095-7
https://doi.org/10.1016/0301-0104(77)85095-7
Autor:
Paul S. Bagus, Cecilia Björkman
Publikováno v:
Physical Review A. 23:461-472
Ab initio self-consistent field (SCF), and configuration interaction (CI), calculations have been performed for the diatomic transition metal hydrides NiH and PdH to study the behavior of the $d$ electrons and their effect on chemical bonding. SCF ca
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b5317a2f74865bc56442f01223418047
https://doi.org/10.1103/physreva.23.461
https://doi.org/10.1103/physreva.23.461
Autor:
Paul S. Bagus, Cecilia Björkman
Publikováno v:
The Journal of Chemical Physics. 76:3111-3118
Ab initio configuration interaction (CI) calculations, including all single and double excitations from a two‐configuration reference state, have been performed for the ground state potential energy surface for the reaction NCNO⇄CN+NO. A comparis
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0822cc6942614b15293072ef5a7c9ae9
https://doi.org/10.1063/1.443353
https://doi.org/10.1063/1.443353