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Ab-initio calculations of small hydrides including electron correlation: Calculation of some points of the potential surface of BH+2

✍ Scribed by M. Jungen

Publisher: Elsevier Science
Year: 1970
Tongue: English
Weight: 177 KB
Volume: 5
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(70)85015-1

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✦ Synopsis

With an IEPA-method ("Independent Electron Pair Approximation") we estimate the total energy of BH; (E x -25.605 au)and its B-H equilibrium distance (ye w 2.22 au). In addition, for each of the three normal modes we caIcuIate five points of the potentiaI surface. Analytical expressions are given for the potential curves in the vicinity of the equilibrium configuration. Flirthermore vibration frequencies, force constants, and the reacticn energy for BH2 d Be2 + H-are calculated.

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