Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Peter J. Bertoncini"'
Publikováno v:
International Journal of Quantum Chemistry. 1:123-152
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::75b0ba5f53404d5329bef02759bfc778
https://doi.org/10.1002/qua.560010615
https://doi.org/10.1002/qua.560010615
Publikováno v:
International Journal of Quantum Chemistry. 4:499-512
General features of a new computational instrument for the non-specialist are discussed. This is an instrument for studying diatomic molecules and is responsive to such chemical questions as “What is the dipole moment of CaO?” or “How does the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2cf053b27313aaee910dd1804613ec20
https://doi.org/10.1002/qua.560040714
https://doi.org/10.1002/qua.560040714
Publikováno v:
The Journal of Chemical Physics. 66:1477-1482
Multiconfiguration self‐consistent field (MCSCF) calculations have been carried out on the X 1Σ+g, A 1Σ+u, and B 1Πu states of Na2. The calculated potential energy curves are in good agreement with the experimental X and A RKR curves of Hessel a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3574b4eacfdcd6f751d0c6c4d9148d01
https://doi.org/10.1063/1.434110
https://doi.org/10.1063/1.434110
Publikováno v:
Physical Review Letters. 34:243-246
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::edf5b32014f84710a380f18fe0d15cff
https://doi.org/10.1103/physrevlett.34.243
https://doi.org/10.1103/physrevlett.34.243
Publikováno v:
The Journal of Chemical Physics. 52:5112-5130
Ab initio calculations have been performed for the NaLi molecule at a series of internuclear distances. The Hartree–Fock and extended Hartree–Fock optimized valence configuration (OVC) approximations of Das and Wahl are compared for the 1Σ+ grou
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::35e1f020e176295dbff51d2fcce4ac60
https://doi.org/10.1063/1.1672750
https://doi.org/10.1063/1.1672750
Autor:
Arnold C. Wahl, Peter J. Bertoncini
Publikováno v:
Physical Review Letters. 25:991-994
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8aa17efd05dec3f5bd8b6316fd125f8d
https://doi.org/10.1103/physrevlett.25.991
https://doi.org/10.1103/physrevlett.25.991
Autor:
Arnold C. Wahl, Peter J. Bertoncini
Publikováno v:
The Journal of Chemical Physics. 58:1259-1261
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::51e7dcdf277cda7401b8b57ac3316e09
https://doi.org/10.1063/1.1679320
https://doi.org/10.1063/1.1679320
Publikováno v:
International Journal of Quantum Chemistry. 4:633-635
Popular computational methods for correlating molecules are first summarized and evaluated. Then recent results obtained by the method of Optimized Valence Configurations on the titled diatomic molecules are presented. All of these correlated wavefun
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::81b84ed0437d87d054f1b7aadd5a9965
https://doi.org/10.1002/qua.560040611
https://doi.org/10.1002/qua.560040611
