G2 Calculations of Weak Molecular Complexes: H2O−NO

A variety of complexes between NO and H 2 O molecules were studied using ab initio G2 theory. Calculations showed that both H-bonded and O-bonded complexes with NO were slightly stable with respect to free H 2 O and NO at 0 K, but at 298 K the free molecules were slightly stabler than all of the four possible complexes studied. Implications for atmospheric and biochemical systems will be introduced.