화학공학소재연구정보센터
Journal of Chemical Physics, Vol.117, No.3, 961-964, 2002
Large blueshift of the H-Kr stretching frequency of HKrCl upon complexation with N-2
Interaction between HKrCl and N-2 is investigated in a low temperature Kr matrix and by using ab initio calculations. Two configurations of the HKrCl...N-2 complex are found both computationally and experimentally. The complexes show large monomer-to-complex blueshifts (+112.9 and +32.4 cm(-1) experimentally) of the H-Kr stretching vibration mode. The large blueshifts are attributed to the enhanced (HKr)Cl-+(-) ion-pair character of complexed HKrCl resulting in stronger H-Kr covalent bonding.