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Anharmonic Calculation of the Structure, Vibrational Frequencies, and Intensities of the NH3···cis-HONO and NH3···cis-DONO Complexes. / Bulychev, V.P.; Buturlimova, M.V.; Tokhadze, K.G.

In: Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory, Vol. 120, No. 33, 2016, p. 6637-6643.

Research output: Contribution to journal › Article › peer-review

Harvard

Bulychev, VP, Buturlimova, MV & Tokhadze, KG 2016, 'Anharmonic Calculation of the Structure, Vibrational Frequencies, and Intensities of the NH3···cis-HONO and NH3···cis-DONO Complexes', Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory, vol. 120, no. 33, pp. 6637-6643. https://doi.org/10.1021/acs.jpca.6b05346

APA

Bulychev, V. P., Buturlimova, M. V., & Tokhadze, K. G. (2016). Anharmonic Calculation of the Structure, Vibrational Frequencies, and Intensities of the NH3···cis-HONO and NH3···cis-DONO Complexes. Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory, 120(33), 6637-6643. https://doi.org/10.1021/acs.jpca.6b05346

Vancouver

Bulychev VP, Buturlimova MV, Tokhadze KG. Anharmonic Calculation of the Structure, Vibrational Frequencies, and Intensities of the NH3···cis-HONO and NH3···cis-DONO Complexes. Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory. 2016;120(33):6637-6643. https://doi.org/10.1021/acs.jpca.6b05346

Author

Bulychev, V.P. ; Buturlimova, M.V. ; Tokhadze, K.G. / Anharmonic Calculation of the Structure, Vibrational Frequencies, and Intensities of the NH3···cis-HONO and NH3···cis-DONO Complexes. In: Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory. 2016 ; Vol. 120, No. 33. pp. 6637-6643.

BibTeX

@article{c0025905b7e1488bb8e262a4fafe5ac3,
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",
author = "V.P. Bulychev and M.V. Buturlimova and K.G. Tokhadze",
year = "2016",
doi = "10.1021/acs.jpca.6b05346",
language = "English",
volume = "120",
pages = "6637--6643",
journal = "Journal of Physical Chemistry B",
issn = "1520-6106",
publisher = "American Chemical Society",
number = "33",

}

RIS

TY - JOUR

T1 - Anharmonic Calculation of the Structure, Vibrational Frequencies, and Intensities of the NH3···cis-HONO and NH3···cis-DONO Complexes

AU - Bulychev, V.P.

AU - Buturlimova, M.V.

AU - Tokhadze, K.G.

PY - 2016

Y1 - 2016

N2 - 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

AB - 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

U2 - 10.1021/acs.jpca.6b05346

DO - 10.1021/acs.jpca.6b05346

M3 - Article

VL - 120

SP - 6637

EP - 6643

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

SN - 1520-6106

IS - 33

ER -

ID: 7580564