Ab initio potential energy curves and transition dipole moments for the interaction of a ground state He with Na(3s–3p)

Autor: M. Aubert-Frécon, K. Alioua, Moncef Bouledroua, Abdul-Rahman Allouche

Publikováno v: Chemical Physics
Chemical Physics, Elsevier, 2009, 355 (1), pp.85-89. ⟨10.1016/j.chemphys.2008.11.006⟩

Potential energy curves of the states X 2Σ+, B (1)2Σ+ and A (1)2Π of the NaHe molecule have been calculated accurately in a large range of internuclear distances R from SA-CASSCF-MRCI calculations, using molecular orbitals expanded in cc-pV5Z basi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8192f879ba90dbdf98da2ae59d097fc2
https://doi.org/10.1016/j.chemphys.2008.11.006

Spatio-Temporal Symmetries of Electronic Chirality Flips in Oriented RbCs Induced by two Coincident Laser Pulses with Circular ++, +-, -+, -- Polarizations.

Autor: Liu G; State Key Laboratory of Quantum Optics and Quantum Optics Devices, Institute of Laser Spectroscopy, Shanxi University, Taiyuan, 030006, China., Manz J; State Key Laboratory of Quantum Optics and Quantum Optics Devices, Institute of Laser Spectroscopy, Shanxi University, Taiyuan, 030006, China.; Institut für Chemie und Biochemie, Freie Universität Berlin, 14195, Berlin, Germany.; Collaborative Innovation Center of Extreme Optics, Shanxi University, Taiyuan, 030006, China., Wang H; State Key Laboratory of Quantum Optics and Quantum Optics Devices, Institute of Laser Spectroscopy, Shanxi University, Taiyuan, 030006, China., Yang Y; State Key Laboratory of Quantum Optics and Quantum Optics Devices, Institute of Laser Spectroscopy, Shanxi University, Taiyuan, 030006, China.; Collaborative Innovation Center of Extreme Optics, Shanxi University, Taiyuan, 030006, China.

Publikováno v: Chemphyschem : a European journal of chemical physics and physical chemistry [Chemphyschem] 2024 Nov 18; Vol. 25 (22), pp. e202400595. Date of Electronic Publication: 2024 Sep 12.

Model Potential Calculations for the Ground and Various Excited States of LiNa+

Autor: M. Aubert-Frécon, Sylvie Magnier

Publikováno v: The Journal of Physical Chemistry A. 105:165-168

A theoretical investigation of the electronic structure of the molecular ion LiNa+ (adiabatic potential energy curves, rovibrational energies, spectroscopic constants and dipole moments) has been p...

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::40b85db953e421eba52348a0c98ddbf9
https://doi.org/10.1021/jp0020182

Asymptotic calculation of the exchange interaction between two long-range interacting atoms with open valence shells of any type

Autor: Gisèle Hadinger, Gerold Hadinger, O. Bouty, M. Aubert-Frécon

Publikováno v: Physical Review A. 50:1927-1930

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::866f7ccbf819cfda9892d25a167b16ec
https://doi.org/10.1103/physreva.50.1927

Theoretical structure of the low lying electronic states of yttrium fluoride YF

Autor: S. Abdul-Al, M. Aubert Frécon, Mahmoud Korek, Abdul-Rahman Allouche

Publikováno v: Chemical Physics
Chemical Physics, Elsevier, 2005, 315 (1-2), pp.183-192. ⟨10.1016/j.chemphys.2005.03.024⟩

A theoretical investigation of the lowest molecular states of YF has been performed via CASSCF and MRCI (single and double excitations with Davidson correction) calculations. Spin–orbit effects have been introduced through semi-empirical spin orbit

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d0ce71b33ab8978e08ef188e1ec6a9c6
https://hal.inria.fr/hal-01674059