✦ LIBER ✦

The potential energy surface of H4SiO4

✍ Scribed by Wagner B. De Almeida; Patrick J. O'Malley

Publisher: Elsevier Science
Year: 1991
Tongue: English
Weight: 352 KB
Volume: 178
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(91)87006-w

No coin nor oath required. For personal study only.

✦ Synopsis

Three "true" minimum energy conformations and several transition state structures have been located on the potential energy surface for the H,SiO, molecule, calculated at the SCF/3-21G level of theory. Geometry optimisation for each stationary point has been performed with inclusion of polarization functions using the STO/6-3 lG* basis set. At the HF/6-31G* level of theory three minimum energy structures all possessing C, point group symmetry are located. Only one symmetric stationary point, possessing Dti symmetry, is located as a first-order transition state structure.

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