Zobrazeno 1 - 10
of 52
pro vyhledávání: '"Béatrice Bussery-Honvault"'
Autor:
Pascal Honvault, Susanta Mahapatra, Tammineni Rajagopala Rao, Béatrice Bussery-Honvault, Sugata Goswami, Jayakrushna Sahoo
Publikováno v:
The European Physical Journal D. 72
State-to-state dynamics of the C(3P) + OH(X2Π, v = 0–2, j = 0) → CO (a3Π) + H (2S), reaction on the first (12A″) and second (14A″) excited states is studied by the real wave packet method of Gray and Balint-Kurti [S.K. Gray et al., J. Chem.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6d6340dfa59a325bfcc442e58f41985b
https://doi.org/10.1140/epjd/e2018-90424-0
https://doi.org/10.1140/epjd/e2018-90424-0
Autor:
Alexandre Zanchet, Mohamed Jorfi, Béatrice Bussery-Honvault, Pascal Honvault, Tomás González-Lezana
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
instname
We report quasiclassical trajectory dynamical calculations for the C( 3P) + OH(X2Π) → CO(a3Π) + H( 2S) using a recently developed ab initio potential energy surface for the first electronic state of HCO of 12A″ symmetry. The dependence of integ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9e37b00b1593b52f83ab913264f3aae8
https://doi.org/10.1021/jp309764g
https://doi.org/10.1021/jp309764g
Publikováno v:
Molecular Physics. 106:1227-1231
The present paper aims at ab initio investigation of the temperature variations of collision-induced absorption (CIA) intensity in the nitrogen fundamental. Recent measurements (Yu.I. Baranov et al., JMS 233, 160 (2005)) showed that the band integrat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0ccc4e8bd0f6dc839968e12a3f085165
https://doi.org/10.1080/00268970802089491
https://doi.org/10.1080/00268970802089491
Autor:
Laura Gómez, Thomas Cauchy, Massimiliano Bartolomei, David Cappelletti, Fernando Pirani, Béatrice Bussery-Honvault
Publikováno v:
Chemical Physics Letters
Chemical Physics Letters, Elsevier, 2007, 445 (4-6), pp.99-107. ⟨10.1016/j.cplett.2007.07.053⟩
Chemical Physics Letters, Elsevier, 2007, 445 (4-6), pp.99-107. ⟨10.1016/j.cplett.2007.07.053⟩
We have built new global fits for the ground state potential energy surfaces (PES) of N 2 –H 2 and N 2 –N 2 complexes using ab initio perturbative and supermolecular methods. The analytical expressions used in the four-dimensional fitting procedu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4f7818fa41642741a337af8346f3f9f4
https://doi.org/10.1016/j.cplett.2007.07.053
https://doi.org/10.1016/j.cplett.2007.07.053
Publikováno v:
The Journal of Physical Chemistry A. 110:12017-12025
The C((3)P) + OH(X (2)Pi) --> CO(X (1)Sigma(g)(+)) + H((2)S) reaction has been investigated by ab initio electronic structure calculations of the X(2)A' state based on the multireference (MR) internally contracted single and double configuration inte
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5265506be052a65960cab7c9585fea92
https://doi.org/10.1021/jp064352p
https://doi.org/10.1021/jp064352p
Publikováno v:
Molecular Physics. 104:2387-2402
State-of-the-art ab initio techniques have been applied to compute the potential energy curves of the calcium diatom in the Born–Oppenheimer approximation for the first twenty singlet and triplet states dissociating into 3P+1S, 3D+1S, 1D+1S and 1P+
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b658d34e6c8330fb34b16adf4cf26132
https://doi.org/10.1080/00268970600674023
https://doi.org/10.1080/00268970600674023
Publikováno v:
Journal of Molecular Spectroscopy. 232:73-79
Symmetry-adapted perturbation theory has been applied to compute the He–CH 3 F potential with the CH 3 F molecule assumed rigid. The potential has a global minimum of −48.9 cm −1 at the center of mass separation of 7.2 bohr with the helium atom
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ca47f54f96350286829caa3ef57e5941
https://doi.org/10.1016/j.jms.2005.03.005
https://doi.org/10.1016/j.jms.2005.03.005
Publikováno v:
Chemical Physics Letters. 409:281-287
A few absorption lines of the Q Q branch of the a 1 Δ g ( 0 ) – X 3 Σ g - ( 1 ) hot band of pure O 2 have been detected near 1.58 μm by CW-cavity ring down spectroscopy based on a fibred DFB laser. A sensitivity of the order of 2 × 10 −11 cm
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b6ed04d391f15f62cf694c94ea0a453a
https://doi.org/10.1016/j.cplett.2005.05.033
https://doi.org/10.1016/j.cplett.2005.05.033
Publikováno v:
Phys. Chem. Chem. Phys.. 7:1476-1481
A global adiabatic potential energy surface (PES) corresponding to the second singlet state 11A″ (11B1) of CH2 has been computed in a similar way as the first singlet state 11A′ in our previous work [B. Bussery-Honvault et al., J. Chem. Phys., 20
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4ee6968e676aa7f47d39964c2b7b27e9
https://doi.org/10.1039/b419000a
https://doi.org/10.1039/b419000a
Publikováno v:
The Journal of Chemical Physics. 119:10497-10511
Equations of the random-phase approximation (RPA) for high-spin open-shell molecules are derived using the time-dependent variational principle and a unitary exponential representation of the high-spin determinantal wave function parametrized with a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::021855a1ab4a5e99be335a7c6dab52d9
https://doi.org/10.1063/1.1620496
https://doi.org/10.1063/1.1620496