Anharmonic force field of NCO− isolated in KI

Anharmonic force field of NCO− isolated in KI

The anharmonic force field of NCO− in a KI lattice has been recalculated using weighted data (instead of assuming unit weights). The new set of force constants was in much better agreement with force constants for NCO− in other lattices. It is concluded that high correlations between the quadratic f...

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Veröffentlicht in:The Journal of chemical physics 1975-09, Vol.63 (5), p.2256-2257
1. Verfasser: Smith, D. Foss
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container_title The Journal of chemical physics
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creator Smith, D. Foss
description The anharmonic force field of NCO− in a KI lattice has been recalculated using weighted data (instead of assuming unit weights). The new set of force constants was in much better agreement with force constants for NCO− in other lattices. It is concluded that high correlations between the quadratic force constants can cause errors in lattice calculations and a procedure is given to avoid this problem. (AIP)
doi_str_mv 10.1063/1.431591
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title Anharmonic force field of NCO− isolated in KI
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