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

In: Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory, Vol. 117, No. 37, 2013, p. 9093-9098.

Research output: Contribution to journal › Article

Harvard

Bulychev, VP, Buturlimova, MV & Tokhadze, KG 2013, 'Anharmonic Calculation of the Structure, Vibrational Frequencies and Intensities of the NH3···trans-HONO Complex', Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory, vol. 117, no. 37, pp. 9093-9098. https://doi.org/10.1021/jp406569y

APA

Bulychev, V. P., Buturlimova, M. V., & Tokhadze, K. G. (2013). Anharmonic Calculation of the Structure, Vibrational Frequencies and Intensities of the NH3···trans-HONO Complex. Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory, 117(37), 9093-9098. https://doi.org/10.1021/jp406569y

Vancouver

Bulychev VP, Buturlimova MV, Tokhadze KG. Anharmonic Calculation of the Structure, Vibrational Frequencies and Intensities of the NH3···trans-HONO Complex. Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory. 2013;117(37):9093-9098. https://doi.org/10.1021/jp406569y

Author

Bulychev, V.P. ; Buturlimova, M.V. ; Tokhadze, K.G. / Anharmonic Calculation of the Structure, Vibrational Frequencies and Intensities of the NH3···trans-HONO Complex. In: Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory. 2013 ; Vol. 117, No. 37. pp. 9093-9098.

BibTeX

@article{14e80743730e4e85b5880f57ec4dbf8d,
title = "Anharmonic Calculation of the Structure, Vibrational Frequencies and Intensities of the NH3···trans-HONO Complex",
abstract = "The equilibrium geometry of the NH3···trans-HONO complex and the harmonic vibrational frequencies and intensities are calculated in the MP2/aug-cc-pVTZ approximation with the basis set superposition error taken into account. Effects of anharmonic interactions on spectroscopic parameters are studied by solving vibrational Schr{\"o}dinger equations in 1–4 dimensions using the variational method. Anharmonic vibrational equations are formulated in the space of normal coordinates of the complex. Detailed analysis is performed for the H-bond stretching vibration and internal vibrations of the trans-HONO isomer in the complex. The intermode anharmonicity and anharmonic coupling between two, three, and four vibrational modes are studied on the basis of correct ab initio potential energy surfaces calculated in the above approximation. The combinations of normal modes of the complex most strongly coupled to one another are examined. The calculated frequencies and intensities of vibrational bands are compared with the exper",
author = "V.P. Bulychev and M.V. Buturlimova and K.G. Tokhadze",
year = "2013",
doi = "10.1021/jp406569y",
language = "English",
volume = "117",
pages = "9093--9098",
journal = "Journal of Physical Chemistry B",
issn = "1520-6106",
publisher = "American Chemical Society",
number = "37",

}

RIS

TY - JOUR

T1 - Anharmonic Calculation of the Structure, Vibrational Frequencies and Intensities of the NH3···trans-HONO Complex

AU - Bulychev, V.P.

AU - Buturlimova, M.V.

AU - Tokhadze, K.G.

PY - 2013

Y1 - 2013

N2 - The equilibrium geometry of the NH3···trans-HONO complex and the harmonic vibrational frequencies and intensities are calculated in the MP2/aug-cc-pVTZ approximation with the basis set superposition error taken into account. Effects of anharmonic interactions on spectroscopic parameters are studied by solving vibrational Schrödinger equations in 1–4 dimensions using the variational method. Anharmonic vibrational equations are formulated in the space of normal coordinates of the complex. Detailed analysis is performed for the H-bond stretching vibration and internal vibrations of the trans-HONO isomer in the complex. The intermode anharmonicity and anharmonic coupling between two, three, and four vibrational modes are studied on the basis of correct ab initio potential energy surfaces calculated in the above approximation. The combinations of normal modes of the complex most strongly coupled to one another are examined. The calculated frequencies and intensities of vibrational bands are compared with the exper

AB - The equilibrium geometry of the NH3···trans-HONO complex and the harmonic vibrational frequencies and intensities are calculated in the MP2/aug-cc-pVTZ approximation with the basis set superposition error taken into account. Effects of anharmonic interactions on spectroscopic parameters are studied by solving vibrational Schrödinger equations in 1–4 dimensions using the variational method. Anharmonic vibrational equations are formulated in the space of normal coordinates of the complex. Detailed analysis is performed for the H-bond stretching vibration and internal vibrations of the trans-HONO isomer in the complex. The intermode anharmonicity and anharmonic coupling between two, three, and four vibrational modes are studied on the basis of correct ab initio potential energy surfaces calculated in the above approximation. The combinations of normal modes of the complex most strongly coupled to one another are examined. The calculated frequencies and intensities of vibrational bands are compared with the exper

U2 - 10.1021/jp406569y

DO - 10.1021/jp406569y

M3 - Article

VL - 117

SP - 9093

EP - 9098

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

SN - 1520-6106

IS - 37

ER -

ID: 7381412