An ab initio calculation of symmetric bending and stretching vibrational states of the H3O+ and D3O+ ions

摘要: Abstract Calculations are reported for the symmetric bending and stretching vibrational states of H 3 O + D including coupling between these two modes. The calculations were carried out by using a potential surface calculated SCF CI method expressed in terms internal coordinates. transition energy ν 2 (1 − ← 0 ) inversion mode is found to be 985 cm −1 , which comparable experimental value 954.417 observed Haese Oka. doubling lowest state 51 .