An accurate quartic force field, fundamental frequencies, and binding energy for the high energy density material T dN 4

Abstract

The CCSD(T) method has been used to compute a highly accurate quartic force field and fundamental frequencies for all 14 N and 15 N isotopomers of the high energy density material T dN 4. The computed fundamental frequencies show beyond doubt that the bands observed in a matrix isolation experiment by Radziszewski and coworkers [Chem. Phys. Lett. 328 (2000) 227] are not due to different isotopomers of T dN 4. The most sophisticated thermochemical calculations to date yield a 2N 2→N 4 heat of reaction of 182.22±0.5 kcal/mol at 0 K (180.64±0.5 at 298 K). It is hoped that the data reported herein will aid in the ultimate detection of T dN 4.