van der Waals, diatomic molecule, spin orbit, Legendre polynomial


Formulas are derived for the van der Waals Cn coefficients for the interaction of a diatomic molecule in a II electronic state with an S-state atom. Two triatomic states arise from the degenerate IIstate. The average of the two energies has the usual Legendre polynomial (PL) angular dependence, but the difference in energies of the two states is shown to have associated Legendre polynomial (PML with M=2) angular dependence. Procedures for including spin orbit coupling are included, and the extension to interactions of Delta- and Phi-state molecules is discussed. Values of the spherical part of the C6 coefficients for the interaction of NO with He, Ne, Ar, Kr, Xe, H, Li, Na, K, Rb, Cs, H2, N2, O2, CO, CO2, and NO are obtained from frequency-dependent polarizability data using Padé approximants. In addition, estimates of all the induction and angle-dependent parts of C6 are given for the NO-atom interactions.

Original Publication Citation

Nielson, Glen C., Gregory A. Parker, and Russell T. Pack."van der Waals interactions of Pi-state linear molecules with atoms. C[sub 6] for NO(X [sup 2] Pi) interactions." The Journal of Chemical Physics 64 (1976): 255-261.

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Peer-Reviewed Article

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Physical and Mathematical Sciences


Chemistry and Biochemistry