Ab initio study of the equilibrium structure of silyl pseudohalides

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13 Citations (Scopus)

Abstract

The equilibrium geometries of the molecules SiH3XCN and SiH3NCX (X = O, S, Se) have been calculated by using second-order Møller-Plesset perturbation theory. According to these calculations, the SiH3XCN molecules are rigid and strongly bent, while their isomers are more flexible, the latter can be treated as symmetric tops at equilibrium. The potential energy function of the large-amplitude bend of SiH3NCO has been calculated at the MP2/6-31G** level by simultaneously relaxing all other bond lengths and angles and was found to contain no barrier at linearity. Harmonic vibrational frequencies for X = O and S were also calculated at the MP2 level.

Original languageEnglish
Pages (from-to)1538-1541
Number of pages4
JournalJournal of Physical Chemistry
Volume97
Issue number8
Publication statusPublished - 1993

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Potential energy functions
Molecules
Bond length
Vibrational spectra
Isomers
linearity
molecules
isomers
perturbation theory
potential energy
harmonics
Geometry
geometry

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

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title = "Ab initio study of the equilibrium structure of silyl pseudohalides",
abstract = "The equilibrium geometries of the molecules SiH3XCN and SiH3NCX (X = O, S, Se) have been calculated by using second-order M{\o}ller-Plesset perturbation theory. According to these calculations, the SiH3XCN molecules are rigid and strongly bent, while their isomers are more flexible, the latter can be treated as symmetric tops at equilibrium. The potential energy function of the large-amplitude bend of SiH3NCO has been calculated at the MP2/6-31G** level by simultaneously relaxing all other bond lengths and angles and was found to contain no barrier at linearity. Harmonic vibrational frequencies for X = O and S were also calculated at the MP2 level.",
author = "Mikl{\'o}s Feh{\'e}r and Tibor Pasinszki and Tam{\'a}s Veszpr{\'e}mi",
year = "1993",
language = "English",
volume = "97",
pages = "1538--1541",
journal = "Journal of Physical Chemistry",
issn = "0022-3654",
publisher = "American Chemical Society",
number = "8",

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T1 - Ab initio study of the equilibrium structure of silyl pseudohalides

AU - Fehér, Miklós

AU - Pasinszki, Tibor

AU - Veszprémi, Tamás

PY - 1993

Y1 - 1993

N2 - The equilibrium geometries of the molecules SiH3XCN and SiH3NCX (X = O, S, Se) have been calculated by using second-order Møller-Plesset perturbation theory. According to these calculations, the SiH3XCN molecules are rigid and strongly bent, while their isomers are more flexible, the latter can be treated as symmetric tops at equilibrium. The potential energy function of the large-amplitude bend of SiH3NCO has been calculated at the MP2/6-31G** level by simultaneously relaxing all other bond lengths and angles and was found to contain no barrier at linearity. Harmonic vibrational frequencies for X = O and S were also calculated at the MP2 level.

AB - The equilibrium geometries of the molecules SiH3XCN and SiH3NCX (X = O, S, Se) have been calculated by using second-order Møller-Plesset perturbation theory. According to these calculations, the SiH3XCN molecules are rigid and strongly bent, while their isomers are more flexible, the latter can be treated as symmetric tops at equilibrium. The potential energy function of the large-amplitude bend of SiH3NCO has been calculated at the MP2/6-31G** level by simultaneously relaxing all other bond lengths and angles and was found to contain no barrier at linearity. Harmonic vibrational frequencies for X = O and S were also calculated at the MP2 level.

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VL - 97

SP - 1538

EP - 1541

JO - Journal of Physical Chemistry

JF - Journal of Physical Chemistry

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