Ab initio quantum mechanical vibrational analysis of the dimeric molecules Mg2F4, Mg2Cl4 and Mg2Br4

✍ Scribed by Martin Ystenes; Nina Westberg

• Book ID: 103908100
• Publisher: Elsevier Science
• Year: 1995
• Tongue: English
• Weight: 465 KB
• Volume: 51
• Category: Article
• ISSN: 1386-1425
• DOI: 10.1016/0584-8539(94)01337-g

✦ Synopsis

Ab initio scaled quantum mechanical vibrational analyses have been performed for the title molecules with extended basis sets at the SCF level. A D2h-symmetric double bridged geometry is optimized, and the calculated frequencies fit literature IR data and verify the calculated structures, although not conclusively for Mg2Br4. The calculations also reveal some obviously erroneous assignments, in particular for all but one of the reported Raman frequencies.