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

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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
Original languageEnglish
Pages (from-to)7139-7145
Number of pages7
JournalJournal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory
Volume118
Issue number34
DOIs
Publication statusPublished - 2014

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