Intramolecular dependence of the frequency-dependent polarizabilities K2(a3∑ut) and van der Waals dispersion coefficients for X + K2, X2 + K and X 2 + K2 (X = Li,Na,K)

Abstract : The ab initio time-dependent gauge-invariant method has been used to compute the frequency-dependent dipole polarizabilities of the first triplet state of K2(a3∑u+), and to study its dependence on the internuclear distance. Then, isotropic C 6000 and anisotropic C6202 long-range coefficients of X(2S) + K2(a 3∑u+), K(2S) + X 2(a3∑u+) and X 2(a3∑u+) + K2(a 3∑u+) (X = Li,Na,K) have been evaluated using dynamic dipole polarizability values of K and K2. From the determination of the dynamic quadrupole polarizability components of both interacting species, C8000, C8202 and C8404 have been also obtained for the X(2S) + K2(a3∑u+) and K( 2S) + X2(a3∑u+) (X = Li,Na,K) interacting systems at the calculated equilibrium distance of K 2 (11.57 bohr), as well as the three-body C9 long-range coefficients depending only on the dipole polarizability of K. Good agreement with the previous values of Marinescu and Starace [Phys. Rev. A 55 (1997) 2067] is obtained for these last coefficients. © 2003 Elsevier B.V. All rights reserved.
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Journal of Molecular Structure: THEOCHEM, Elsevier, 2003, 633 (2-3), pp.137-144. 〈10.1016/S0166-1280(03)00268-9〉
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Soumis le : mercredi 4 octobre 2017 - 19:07:25
Dernière modification le : jeudi 11 janvier 2018 - 06:28:13

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M. MÉrawa, Michel Rérat, B. Bussery-Honvault. Intramolecular dependence of the frequency-dependent polarizabilities K2(a3∑ut) and van der Waals dispersion coefficients for X + K2, X2 + K and X 2 + K2 (X = Li,Na,K). Journal of Molecular Structure: THEOCHEM, Elsevier, 2003, 633 (2-3), pp.137-144. 〈10.1016/S0166-1280(03)00268-9〉. 〈hal-01610602〉

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