title: Calculation of structural and spectroscopic parameters of trans-DONO and the NH3···trans-DONO complex. Comparison with analogous parameters of trans-HONO and NH3···trans-HONO.
abstract: The frequencies and absolute intensities for transitions between vibrational states of trans-DONO and NH3···trans-DONO are calculated using the approach earlier tested in calculations of trans-HONO and NH3···trans-HONO. The spectroscopic parameters were obtained in the harmonic approximation and from variational solutions of anharmonic Schrödinger equations in one to four dimensions with accurate potential energy and dipole moment surfaces. The calculated frequencies of trans-DONO are in good agreement with the experimental data. Our intensity values for trans-DONO and the frequencies and intensities for NH3···trans-DONO can be useful in interpretation of future experiments. Comparison of the transition frequencies and intensities and the averaged values of O-H (O-D) and N···O distances calculated for trans-DONO and its complex with ammonia with analogous parameters of trans-HONO and NH3···trans-HONO provides information about diverse isotope effects. For example, on H/D substitution the fundamental intensity for the ν2(N═O) mode of the lighter complex increases by a factor of 2.7, and the ν1 transition goes out of resonance with the 2ν3 overtone.
authors.affiliation: Physical Faculty, St. Petersburg State University , Peterhof, St. Petersburg, 198504 Russian Federation.
authors.forename: Valentin P
authors.initials: VP
authors.lastname: Bulychev
authors.forename: Marina V
authors.initials: MV
authors.lastname: Buturlimova
authors.forename: Irina K
authors.initials: IK
authors.lastname: Tokhadze
authors.forename: Konstantin G
authors.initials: KG
authors.lastname: Tokhadze