Anharmonic Calculation of the Structure, Vibrational Frequencies, and Intensities of the NH3···cis-HONO and NH3···cis-DONO Complexes.


The geometrical parameters, the frequencies, and absolute intensities for transitions between vibrational states of NH3···cis-HONO and NH3···cis-DONO hydrogen-bonded complexes are calculated using the approach earlier tested in calculations of isolated molecules of nitrous acid and the NH3···trans-HONO and NH3··trans-DONO complexes. Vibrational wave… (More)
DOI: 10.1021/acs.jpca.6b05346