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

Model Potential Calculations for Various Electronic Excited States of Li- and Na

Autor: S. Magnier, M. Aubert-Frécon, C. Le Sech

Publikováno v: The Journal of Physical Chemistry A. 105:11069-11072

Laboratoire de Physique Moleculaire et des Collisions, Institut de Physique, Technopole 2000, 1 Bd Arago, F-57078 Metz Cedex 3, Laboratoire de Spectrometrie Ionique et Moleculaire, UMR 5579, Campus de la Doua, Bât. Alfred Kastler, 43 Bd du 11 NoVemb

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::baa3812b2c6c0408ce5b9ce1d22de86c
https://doi.org/10.1021/jp0111315

Expansions for the eigenvalues of three-term recurrence relations. Two applications in molecular physics

Autor: G. Hadinger, M. Aubert-Frécon

Publikováno v: The European Physical Journal D - Atomic, Molecular and Optical Physics. 4:63-72

Approximate expressions for the eigenvalue of a three-term recurrence relation with a general form describing various physical problems are proposed. Their range of availability is examined by comparison with exact values for two different problems:

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::9b55d1f750a1babe53c99d3793f88ff1
https://doi.org/10.1007/s100530050185

Theoretical structure of the low-laying electronic states of the molecule YBr

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

Publikováno v: International Journal of Quantum Chemistry
International Journal of Quantum Chemistry, Wiley, 2007, 107 (4), pp.998-1007. ⟨10.1002/qua.21199⟩

An ab initio CASSCF and MRCI (single and double excitation plus Davidson correction) calculation have been performed for the molecule YBr. The potential energy curves of 20 electronic states in the representation 2s+1Λ(+/−) (neglecting the spin-or

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8449289fdd5c1cf60b18148689f45135
https://hal.inria.fr/hal-01674048

Exchange energy for two-active-electron diatomic systems within the surface integral method

Autor: John D. Morgan, Dirk Andrae, Johannes Grotendorst, Tony C. Scott, M. Aubert-Frécon, M. L. Glasser

Publikováno v: Applicable algebra in engineering, communication and computing 15, 101-128 (2004). doi:10.1007/s00200-004-0156-6
Jülich : Forschungszentrum, Zentralinstitut für Angewandte Mathematik (2004).

We have analyzed and reduced a general (quantum-mechanical) expression for the atom-atom exchange energy formulated as a five-dimensional surface integral, which arises in studying the charge exchange processes in diatomic molecules. It is shown that

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::149e963bc090828c117771057a9d6cf1
https://pub.uni-bielefeld.de/record/1606337