An improved calculation of the transition state for the F + H2 reaction

Rozeanne Steckler, David W. Schwenke, Franklin B. Brown, Donald G. Truhlar

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Using a large, balanced one-electron basis set, fully optimized reaction space (FORS) calculations to optimize the orbitals and to estimate the internal correlation energy, multi-reference configuration interaction calculations including all single and double excitations out of the FORS reference space to estimate a fraction of the external correlation energy, and the method of scaled external correlation (SEC), we calculate the interaction energy of F with H2 in the vicinity of the saddle point for the reaction F + H2 → HF + H. Our calculated barrier height, 1.6 kcal/mol, is considerably lower than values obtained in recent ab initio calculations, and the saddle point geometry is about 0.3 a0 looser. This indicates that the part of the external correlation energy omitted from MR CISD calculations because of the incompleteness of the one-electron basis set and the truncation of the CI expansion, as estimated by the SEC method, has a significant effect on both the saddle point energy and its geometry.

Original languageEnglish (US)
Pages (from-to)475-478
Number of pages4
JournalChemical Physics Letters
Issue number6
StatePublished - Nov 22 1985

Bibliographical note

Funding Information:
The authors are grateful to E-R_ Davidson and T H Dunmng Jr for helpful discussion This work was supported in part by the National Science Foun-


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