Structures and Energetics of NI 3 and N 2 I 4

We have applied new methods for performing coupled-cluster calculations to small molecules containing iodine atoms; specifically, NI and N I . Because NI is known to be very reactive, attempts to measure its thermodynamic properties have been challenging at best. To date, N I has not been isolated, and our results suggest that its isolation will be just as challenging. We find that the ΔH (NI )=+307.7 kJ mol and ΔH (N I )=+551.6 kJ mol , confirming that they are unstable with respect to their decomposition products N and I .