Intramolecular bond length dependence of the anisotropic dispersion coefficients for interactions of rare gas atoms with N 2 , CO, Cl 2 , HCl and HBr
1993; Taylor & Francis; Volume: 80; Issue: 3 Linguagem: Inglês
10.1080/00268979300102451
ISSN1362-3028
AutoresHinne Hettema, Paul E. S. Wormer, Ajit J. Thakkar,
Tópico(s)Molecular Spectroscopy and Structure
ResumoAb initio many body perturbation theory is used to calculate the imaginary frequency multipole polarizabilities of N2, Cl2, CO, HCl and HBr as a function of bond length. These are combined with previously calculated dynamic polarizabilities for rare gas atoms to obtain the intramolecular bond length dependence of the anisotropic dispersion and induction coefficients through R -8 for AB-X (AB = N2, Cl2, CO, HCl, HBr and X = He, Ne, Ar, Kr, Xe) interactions.
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