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Global fit of ab initio potential energy surfaces I. Triatomic systems

✍ Scribed by Alfredo Aguado; César Tablero; Miguel Paniagua


Book ID
108314565
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
443 KB
Volume
108
Category
Article
ISSN
0010-4655

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A fitting program for potential energy s
✍ D.J. Searles; E.I. von Nagy-Felsobuki 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 534 KB

A program has been developed in order to fit analytical power series expansions (Dunham, Simon-Parr-Finlan, Ogilvie and their exponential variants) and Padé approximants to discrete ab initio potential energy surfaces of non-linear triatomic molecules. The program employs standard least-squares fitt