A theoretical study of HClO3 isomers

✍ Scribed by Celeste M. Rohlfing

• Book ID: 103030674
• Publisher: Elsevier Science
• Year: 1995
• Tongue: English
• Weight: 394 KB
• Volume: 245
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(95)01050-j

✦ Synopsis

Ab initio quantum chemical calculations on normal and hypervalent structures of the HC10 3 species have been performed. Four minima were located at the MP2/6-31G(d) level, after many connectivities were investigated. Geometries and frequencies were determined at the QCISD/6-311G(2d, 2p) level. Single point energy calculations using QCISD(T) with larger basis sets indicate that the lowest energy structure is hypervalent HOCIO 2, upon inclusion of f functions. Also, relative energies computed with the G2 method are in good agreement with the QCISD(T) results with large basis sets.