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The dissociation energies of NF(X 3Σ−) and NCl(X 3Σ−) (1997)

Xantheas, Sotiris S. ; Dunning, Thom H.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 106 (1997), S. 3280-3286

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: We have computed potential energy functions for the ground states (X 3Σ−) of NF and NCl using a series of correlation consistent basis sets ranging from double to sextuple zeta quality and including core-valence correlation effects in conjunction with coupled-cluster single and double excitations with perturbative treatment of triple excitations [CCSD(T)] and large internally contracted multireference configuration interaction (icMRCI) wave functions. The best estimates for the dissociation energies (De's) are 76.6±1.3 kcal/mol for NF and 64.6±1.3 kcal/mol for NCl, respectively. Our results suggest that previous experimental estimates for the dissociation energy of NCl are in error by as much as 15 kcal/mol. The calculated spectroscopic constants for NF and NCl are in good agreement with the measured constants. © 1997 American Institute of Physics.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.474120

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