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Accession number;04A0436013
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| Title;Complete topographic mapping of reaction pathways on the ab initio potential energy surface for a HCOOH molecule by a hypersphere search method |
| Author;
ONO KOICHI
(Tohoku Univ., Grad. Sch.)
MAEDA SATOSHI
(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;FIG.1, REF.2 |
| Pub. Country;Japan |
| Language;Japanese |
| Abstract;In both reaction dynamics and kinetics, reaction paths play most important roles. However, complete maps for reaction paths on potential energy surfaces (PES) have not yet been elucidated except for very simple cases, such as three or four atomic systems. Recently, we developed a Hypersphere Search (HS) method finding all pathways to transition states (TS) or dissociation channels (DC) from equilibrium structures (EQ) on the PES. The pathways around an EQ can be discovered at minima on the hypersphere which would have a constant energy when the potentials are harmonic. The HS method in combination with a downhill-walk algorithm enables us to make a topographic analysis of the PES for a given chemical composition. In this study, an application of HS method is reported. The topographic map including all TS, DC, and EQ were obtained for ab initio PES of five-atomic HCOOH molecule. (author abst.) |
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