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| Content Provider | Royal Society of Chemistry (RSC) |
|---|---|
| Author | Gans, Peter |
| Copyright Year | 1971 |
| Abstract | The basic cause of non-convergence in refinements of on-diagonal symmetry force-constants is an unacceptable force-field, but such refinements have properties which permit an acceptable force-field to be generated. The oscillatory nature of some refinements employing the Gauss–Newton–Raphson method is shown to stem from the Gauss linear hypothesis whereby the Taylor series expansion of the eigenvalues is cut off after the linear term, by model calculations in which further terms are included. The Fletcher–Powell method, which takes these terms implicitly into account, is shown to refine smoothly to the best possible solution in a variety of examples involving three force-constants. |
| Starting Page | 2017 |
| Ending Page | 2024 |
| Page Count | 8 |
| File Format | |
| ISSN | 00224944 |
| Volume Number | 0 |
| Journal | Journal of the Chemical Society A: Inorganic, Physical, Theoretical |
| DOI | 10.1039/J19710002017 |
| Language | English |
| Publisher | Royal Society of Chemistry |
| Access Restriction | Open |
| Subject Keyword | Raphson Gauss Taylor Powell Newton Carl Friedrich Gauss Taylor series |
| Content Type | Text |
| Resource Type | Article |
| Subject | Physical and Theoretical Chemistry Inorganic Chemistry |
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