title: Anharmonic Calculation of the Structure, Vibrational Frequencies, and Intensities of the NH3···cis-HONO and NH3···cis-DONO Complexes.
abstract: 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 functions and energy values of the complexes are derived from variational solutions of anharmonic equations in one to four dimensions. The equilibrium nuclear configuration and potential energy surfaces are calculated by the MP2/aug-cc-pVTZ method with the basis set superposition error taken into account. Comparison of the obtained results with the analogous data calculated in the same approximation for isolated cis- and trans-HONO (DONO) molecules and the NH3···trans-HONO (DONO) complexes provides information about the changes in the spectroscopic and geometrical parameters of nitrous acid upon cis-trans transition, H/D substitution, and H-bond formation.
authors.affiliation: Department of Physics, St. Petersburg State University , 7/9 Universitetskaya Nab., St. Petersburg, 199034 Russian Federation.
authors.forename: V P
authors.initials: VP
authors.lastname: Bulychev
authors.affiliation: Department of Physics, St. Petersburg State University , 7/9 Universitetskaya Nab., St. Petersburg, 199034 Russian Federation.
authors.forename: M V
authors.initials: MV
authors.lastname: Buturlimova
authors.affiliation: Department of Physics, St. Petersburg State University , 7/9 Universitetskaya Nab., St. Petersburg, 199034 Russian Federation.
authors.forename: K G
authors.initials: KG
authors.lastname: Tokhadze