Mp2 study of three top internal rotations in b(oh)3 molecule.

Sapeshka, Uladzimir

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https://hdl.handle.net/2142/107669 Copy

Description

Title

Mp2 study of three top internal rotations in b(oh)3 molecule.

Author(s)

Sapeshka, Uladzimir

Contributor(s)

• Ostyakov, Andrei
• Malevich, Alex
• Pitsevich, George

Issue Date

2020-06-22

Keyword(s)

Mini-symposium: Large Amplitude Motions

Abstract

Boric acid B(OH)$_3$, as a boron containing molecule, is of interest due to being essential micronutrient for a plant growth. In addition, it is a molecule containing three equivalent internal tops which are hydroxyl groups. As a rigid object, this molecule belongs to C$_{3H}$ point group, but due to internal rotation B(OH)$_{3}$ is actually a non-rigid molecule. Therefore, belongs to D$_{3H}$(M) molecular symmetry group. High symmetry of this molecule lets us reduce the volume in 3D($\gamma_1$, $\gamma_2$, $\gamma_3$) phase space (here $\gamma_i$ is a torsional coordinate for $i$-hydroxyl group) in which potential energy and kinematic coefficients have been calculated. Then the entire 3D($\gamma_1$, $\gamma_2$, $\gamma_3$) phase space was filled by using symmetry operations. All calculations were performed at the MP2/cc-pVQZ level of theory. The calculated 2D PES projections on $\gamma_2$, $\gamma_3$ plane of the boric acid molecule are shown in Fig. 1. One can observe that for the $\gamma_1=0^{\circ}$ global minimum located near $\gamma_2 = \gamma_3 = 0^{\circ}$ while for $\gamma_1=180^{\circ}$ global minimum appears near $\gamma_2 = \gamma_3 =180^{\circ}$. The values of the energies of the stationary torsional states were calculated too. \begin{center} \includegraphics[scale=0.2]{s_LR_50.eps} \end{center} Fig. 1 Calculated at MP2/cc-pVQZ level of theory 2D PES for $\gamma_1=0^{\circ}$ on the left and $\gamma_1=180^{\circ}$ on the right.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

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http://hdl.handle.net/2142/107669

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Copyright 2020 is held by the Author(s)

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