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Accession number;04A0436012
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| Title;A hypersphere interpolation technique for efficient construction of highly accurate potential energy surfaces |
| Author;
MAEDA SATOSHI
(Tohoku Univ., Grad. Sch.)
ONO KOICHI
(Tohoku Univ., Grad. Sch.)
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Journal Title;Nippon Kagakkai Koen Yokoshu
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Journal Code:S0493A
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ISSN:0285-7626
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VOL.84th;NO.1;PAGE.8(2004)
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| Figure&Table&Reference;TBL.1, REF.2 |
| Pub. Country;Japan |
| Language;Japanese |
| Abstract;Potential energy surfaces (PES) are important to study spectroscopic properties as well as reaction dynamics of molecules. However, construction of multi-dimensional PES is highly demanding, and therefore a very efficient interpolation method is needed. In this study, we report a new interpolation technique for constructing ab initio PES. The treatment using polar coordinates coupled with systematic generation of sample points on the hypersphere enables us to construct PES around the equilibrium structure efficiently and accurately. Test calculations were performed for H2O and HCHO molecules, and interpolated PES and direct ab initio data were compared for randomly chosen 1000 points. Root mean square errors were found to be 4.8*10-5 (2.4 cm-1) for H2O and 1.7*10-4 (8.4 cm-1) for HCHO with respect to the maximum energy of 50000 cm-1. The present approach was found to provide considerably more accurate PES than conventional methods. (author abst.) |
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