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 |
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| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
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| Zusammenfassung: | 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) |
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| ISSN: | 0021-9606 1089-7690 |
| DOI: | 10.1063/1.431591 |