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RHF potential energy surface for the collinear reaction of Na with HF

✍ Scribed by M. Paniagua; J.M. Garcia De La Vega; J.R. Alvarez Collado; J.C. Sanz; J.M. Alvariño; A. Lagana

Book ID
107802846
Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
214 KB
Volume
142
Category
Article
ISSN
0022-2860

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✍ Antonio Laganà; Maria L. Hernandez Hernandez; Jose M. Alvariño; Leonardo Castro; 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 578 KB

The potential energy surface for the ground state Na+HF reaction has been computed at an ab initio level and represented using a polynomial in the bond order coordinates. The accuracy of the surface is discussed by comparing the results of quasiclassical dynamical calculations with experimental info