title: Vibrational frequencies and structural determination of adamantane.
abstract: The normal mode frequencies and corresponding vibrational assignments of adamantane in Td symmetry are examined theoretically using the Gaussian 98 set of quantum chemistry codes. All normal modes were successfully assigned to one of eight types of motion predicted by a group theoretical analysis. The vibrational modes of the deuterated form of adamantane were also calculated and compared against experimental data.
authors.affiliation: US Army Edgewood Chemical and Biological Center, AMSSB-RRT-DP, Aberdeen Proving Ground, MD 21010-5424, USA. james.jensen@sbccom.apgea.army.mil
authors.forename: James O
authors.initials: JO
authors.lastname: Jensen
mesh_terms: D000218:Adamantane / Q000737:chemistry*; D003903:Deuterium; D015394:Molecular Structure; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D003903:Deuterium; D000218:Adamantane