Zobrazeno 1 - 10
of 26
pro vyhledávání: '"S. D. Peyerimhoff"'
Autor:
R. Sumathi, S. D. Peyerimhoff
Publikováno v:
The Journal of Chemical Physics. 108:5510-5521
Electronic structure calculations at the MP2, B3LYP-DFT, and quadratic configuration interaction singles and doubles levels of theory, with 6-311++G** and 6-311++G(2df,2pd) basis sets, are reported for the stationary points on the NH+HO2 doublet pote
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2b3bedf8a9ee1f8c19175bd85f443983
https://doi.org/10.1063/1.475940
https://doi.org/10.1063/1.475940
Autor:
Wei-Hai Fang, S. D. Peyerimhoff
Publikováno v:
Molecular Physics. 93:329-339
The potential energy surfaces for the insertion of a boron atom into CH4 and its consequent processes have been characterized employing MP2 and QCISD methods with the 6-311G(d,p) and 6-311 + + G(d,p) basis sets in order to locate the stationary point
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::73e32ad3b72773f12fc04dd8e2080f15
https://doi.org/10.1080/00268979809482217
https://doi.org/10.1080/00268979809482217
Autor:
S. D. Peyerimhoff, R. Sumathi
Publikováno v:
The Journal of Chemical Physics. 107:1872-1880
The potential energy surface of the HO2+NO reaction has been investigated at second order Moller–Plesset perturbation (MP2) and density functional (DFT) methods with the 6-311++G** basis set and at complete active space [CAS(8,8)] self-consistent f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::163feba2bee73bc9a3f890ca968f991b
https://doi.org/10.1063/1.474537
https://doi.org/10.1063/1.474537
Autor:
S. D. Peyerimhoff, S. Grimme
Publikováno v:
The Journal of Physical Chemistry. 98:12927-12932
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5923fbdf9fc0c1b1b54238abac3eaa80
https://doi.org/10.1021/j100100a019
https://doi.org/10.1021/j100100a019
Publikováno v:
The Journal of Physical Chemistry. 98:9541-9545
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6b9dabc766bbb939209172bb1f6a9d76
https://doi.org/10.1021/j100089a029
https://doi.org/10.1021/j100089a029
Autor:
D. Hippe, S. D. Peyerimhoff
Publikováno v:
The Journal of Chemical Physics. 96:3503-3509
Diagonal as well as off‐diagonal spin–orbit matrix elements were calculated for the ground state and a large number of excited states of CuO. They are based on previously calculated CI wave functions and energies. The spin–orbit splitting of th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5375f2345e5c041805aa0e84ce6dbec5
https://doi.org/10.1063/1.461904
https://doi.org/10.1063/1.461904
Autor:
S. D. Peyerimhoff
Publikováno v:
Molecules in the Stellar Environment ISBN: 9783540577478
Quantum chemical methods have become a powerful tool for investigating the electronic structure of small molecules in ground and excited states. This is particularly true for species which are not easily accessible by experiment, either because they
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dff56ccfaa01b36ed9b6f7dae26863d3
https://doi.org/10.1007/3-540-57747-5_54
https://doi.org/10.1007/3-540-57747-5_54
Autor:
P. J. Bruna, S. D. Peyerimhoff
Publikováno v:
Advances in Chemical Physics: Ab Initio Methods in Quantum Chemistry Part I, Volume 67
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d6bf7cf8b30fce1b45aa1ce7d1748675
https://doi.org/10.1002/9780470142936.ch1
https://doi.org/10.1002/9780470142936.ch1
Autor:
S. D. Peyerimhoff
Publikováno v:
Photoprocesses in Transition Metal Complexes, Biosystems and Other Molecules. Experiment and Theory ISBN: 9789401051958
Two types of relativistic effects, which are important in molecules involving heavy atoms, are discussed: the kinematic effect resulting in a contraction of s and expansion of d shells, and the zero-field splitting due to spin-orbit interaction, whic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7ec7d8c647f6302351c955a48fda62fa
https://doi.org/10.1007/978-94-011-2698-4_4
https://doi.org/10.1007/978-94-011-2698-4_4