Zobrazeno 1 - 10
of 132
pro vyhledávání: '"J. Schamps"'
Publikováno v:
Optical Materials. 24:221-230
The aim of this paper is to present the methodology of ab initio simulation in the field of photoluminescent materials using the local embedded cluster technique. In our approach the effect of the crystalline environment is introduced via ab initio e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1be30fa89284b3ce9966036ae3ff8e05
https://doi.org/10.1016/s0925-3467(03)00128-9
https://doi.org/10.1016/s0925-3467(03)00128-9
Ab initio simulations of structural and radiative properties of laser crystals: example of LiNbO3:Nd
Publikováno v:
Optical Materials. 19:47-58
This contribution is devoted to discussing some aspects of the part ab initio quantum chemistry can play in the study of laser materials via the local embedded cluster approach. The evolution in the applications of the method is briefly surveyed. Spe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f44bddc45ec445b1f2ce274c4a3a36a1
https://doi.org/10.1016/s0925-3467(01)00200-2
https://doi.org/10.1016/s0925-3467(01)00200-2
Autor:
Y. Lefebvre, J. Schamps
Publikováno v:
Journal of Molecular Spectroscopy. 201:128-133
Electronic band systems of the gaseous diatomic compounds of copper and various X elements of the 14th column (Si, Ge, Sn, Pb) have been observed by thermal excitation in the red part of the visible spectrum. Vibrational analysis of the two subsystem
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1c83e2d70381abf4a7da1b33b941fbe2
https://doi.org/10.1006/jmsp.2000.8062
https://doi.org/10.1006/jmsp.2000.8062
Publikováno v:
Journal of Physics: Condensed Matter. 12:2305-2316
Temperature dependent Stokes and anti-Stokes Raman-scattering experiments have been performed to study the ferroelectric phase of congruent LiNbO3 fibres in the external and internal mode regions. Mode splittings and changes in the slope of frequency
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dc884d6e97bc26899d8225c94f30b7fd
https://doi.org/10.1088/0953-8984/12/10/315
https://doi.org/10.1088/0953-8984/12/10/315
Autor:
Alejandro Ramírez-Solís, J. Schamps
Publikováno v:
The Journal of Chemical Physics. 102:4482-4490
Ab‐initio pseudopotential two‐configuration self‐consistent field followed by extensive variational and perturbational second order Mo/ller–Plesset multireference configuration interaction calculations using localized molecular orbitals were
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4dd6fb8d4aa6572edcab0aeff56cb783
https://doi.org/10.1063/1.469496
https://doi.org/10.1063/1.469496
Autor:
J. Schamps, F. L. Sefyani
Publikováno v:
Chemical Physics. 191:155-163
SCF-MRCI ab initio calculations of the potential curves of the lowest-lying Rydberg states (between 35 000 and 55 000 cm −1 ) have been carried out in order to complete the available theoretical data in Si 2 . This affords a consistent interpretati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ab8096594f55b24de7329d3575ffd436
https://doi.org/10.1016/0301-0104(94)00346-c
https://doi.org/10.1016/0301-0104(94)00346-c
Publikováno v:
Physica Scripta. 49:404-407
Symmetry splittings between e and f components of the rovibronic levels of the Ω = 1 excited electronic states of CuCl have been calculated taking both spin-orbit and Coriolis interactions into account. The model agrees satisfactorily with the exper
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5cf35ae4865dbdf1537a59b7adb6b3b2
https://doi.org/10.1088/0031-8949/49/4/004
https://doi.org/10.1088/0031-8949/49/4/004
Publikováno v:
Journal de Physique II. 4:439-453
On the basis of ab-initio calculations of valence state energies and transition moments, it is shown that the ground state of the GeSi molecule, as yet unobserved in the gas phase, is a triplet state and that its absorption electronic spectrum (Rydbe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5e77402e8f8b904f75d0d62c3a613797
https://doi.org/10.1051/jp2:1994138
https://doi.org/10.1051/jp2:1994138
Publikováno v:
Journal of Molecular Spectroscopy. 162:269-285
Ab initio calculations of the energies and structural properties of the valence electronic states of the as yet spectroscopically unobserved GeSi molecule have been carried out at the MRCI level. Transition probabilities and oscillator strengths betw
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7f9d0c67aa31835c4cc73e79ed8b702b
https://doi.org/10.1006/jmsp.1993.1283
https://doi.org/10.1006/jmsp.1993.1283
Publikováno v:
The Journal of Chemical Physics. 97:6588-6592
Spontaneous radiative lifetimes of the observed electronic states of CuCl have been calculated using a model including spin–orbit interaction mixings within the Cu+(3d94s)Cl−(3s23p6) structure. The required wave functions have been determined sem
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9272cd2de6649d596fb7286747bdd10a
https://doi.org/10.1063/1.463662
https://doi.org/10.1063/1.463662