TY - JOUR

T1 - 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

AU - Bulychev, V.P.

AU - Buturlimova, M.V.

AU - Tokhadze, I.K.

AU - Tokhadze, K.G.

PY - 2014

Y1 - 2014

N2 - 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

AB - 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

U2 - 10.1021/jp505245x

DO - 10.1021/jp505245x

M3 - Article

VL - 118

SP - 7139

EP - 7145

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

SN - 1520-6106

IS - 34

ER -