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Revised heat of formation for gaseous boron: basis set limit ab initio binding energies of BF3 and BF
- Source :
- Journal of Physical Chemistry A. April 30, 1998, Vol. 102 Issue 18, p2995, 4 p.
- Publication Year :
- 1998
-
Abstract
- The total atomization energy of BF3 was accurately obtained ab initio in a comprehensive study employing coupled cluster techniques to compute the heat of formation of boron atom. Basis sets up to (8s7p6df4g3h2i) quality were analyzed and an extrapolation for further basis set incompleteness was used. Inner-shell correlation, anharmonicity in the zero-point energy and atomic spin-orbit splitting were all considered. The best heat of formation for gaseous boron at 0 K was 136.0 kcal/mol.
Details
- ISSN :
- 10895639
- Volume :
- 102
- Issue :
- 18
- Database :
- Gale General OneFile
- Journal :
- Journal of Physical Chemistry A
- Publication Type :
- Academic Journal
- Accession number :
- edsgcl.54005424