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Properties of quadratic force fields in redundant coordinates

✍ Scribed by Krzysztof Kuczera; Ryszard Czermiński

Book ID
119116015
Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
749 KB
Volume
105
Category
Article
ISSN
0166-1280

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📜 SIMILAR VOLUMES

Ab initio calculation of vibrational for
Ab initio calculation of vibrational force fields: Determination of non-redundant symmetry coordinates by least-square component analysis
✍ A. Allouche; J. Pourcin 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 657 KB

## Ah&net-A general procedure is described for vibrational analysis, using an ab initio force constant matrix which is transformed into the generalized valence force field. A method using numerical least-square fitting and redundancy elimination is proposed to determine the valence-symmetry coordi