Ab initio study of spectroscopic constants and anharmonic force field of FCO2 radical

Sun, Yuting; Wang, Meishan; Guo, Yurong

doi:10.1016/j.theochem.2010.04.011

Cited by 7 publications

(2 citation statements)

References 28 publications

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“…The harmonic vibrational frequencies and the normal modes of the HAsO molecule were obtained from the quadratic force fields in the usual manner. , The remaining spectroscopic constants of the HAsO molecule were evaluated by obtaining quartic expansions of the potential energy surfaces in reduced normal coordinates from the theoretical Cartesian force constants by utilizing the standard vibrational–rotational Hamiltonian − expressed in normal coordinates for semirigid, asymmetric top molecules and the well-known formulas from perturbation theory. A systematic study − of the application of ab initio quartic force fields and perturbation theory to the prediction of the vibration–rotation spectra of asymmetric top molecules has been completed recently, and all of the procedures employed in the present article are described in detail therein.…”

Section: Calculation Methodsmentioning

confidence: 99%

Ab Initio Studies on Spectroscopic Constants for the HAsO Molecule

Wang

Zhao

2017

J. Phys. Chem. A

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The anharmonic force fields and spectroscopic constants of the electronic ground state (X̃A') for the HAsO molecule are reported employing the MP2, B3LYP, B3P86, and B3PW91 methods with cc-pVQZ and cc-pV5Z basis sets. The calculated molecular geometries, rotational constants, vibrational frequencies, and anharmonic constants of the HAsO molecule are compared with the experimental data. It is found that the best agreement between the calculated results and experiment data is at the B3LYP/cc-pV5Z theoretical level. The predicted cubic and quartic force fields, vibration-rotation interaction constants, quartic and sextic centrifugal distortion constants, and Coriolis coupling constants of the HAsO molecule at the B3LYP/cc-pV5Z theoretical level are expected to be reliable.

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Section: Calculation Methodsmentioning

confidence: 99%

Ab Initio Studies on Spectroscopic Constants for the HAsO Molecule

Wang

Zhao

2017

J. Phys. Chem. A

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“…It can be produced by the degradation processes of HFCs, CFCs, or HFCFs , in the stratosphere. In terms of the fluoroformyloxyl radical, several theoretic kinetic , as well as ab initio studies have been performed so far. The ground state millimeter-wave measurements of the basic isotopologue FC 16 O 2 were carried out in 2003–8, − and their analyses have provided a set of precise rotational, centrifugal-distortion, fine and hyperfine molecular constants.…”

Section: Introductionmentioning

confidence: 99%

Geometry and Microwave Rotational Spectrum of the FC¹⁶O¹⁸O^• Radical

et al. 2013

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The rotational spectrum of an asymmetrically substituted isotopologue of the fluoroformyloxyl radical FC(16)O(18)O(•) with resolved fine and hyperfine structures were measured and analyzed for the very first time. The molecular parameters of this radical obtained from the spectral analysis were processed along with the symmetrical isotopologues FC(16)O2(•) and FC(18)O2(•) and accurate substitution geometry was attained. In addition to those, coupled cluster quantum chemistry calculations were used to scale the experimental parameters, and in this manner, trustworthy values of the equilibrium and ground state geometries were derived.

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Theoretical study of spectroscopic constants and anharmonic force field of SiF2

Wang

Yang

et al. 2015

J Mol Model

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The equilibrium structure, spectroscopy constants, and anharmonic force field of SiF2 have been investigated at MP2, B3LYP, and B3PW91 levels of theory employing two basis sets cc-pVQZ and cc-pVTZ, respectively. The obtained equilibrium geometries, rotational constants, fundamental vibrational wave numbers, and centrifugal distortion constants are compared with the available experimental data or the previous theoretical values. The MP2/cc-pVQZ results of SiF2 are in excellent agreement with the available experimental data and afford a marked improvement over B3LYP/cc-pVQZ and B3PW91/cc-pVQZ in the calculation of spectroscopic constants and force constants of SiF2. The basis set enhancement beyond cc-pVQZ does not lead to a major improvement so that the cc-pVQZ basis set is sufficient for SiF2. The MP2/cc-pVQZ results may provide useful data for the spectroscopic experiment studies of SiF2. The used DFT method is also an advisable choice to study anharmonic force field of SiF2.

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Ab initio study of spectroscopic constants and anharmonic force field of FCO2 radical

Cited by 7 publications

References 28 publications

Ab Initio Studies on Spectroscopic Constants for the HAsO Molecule

Ab Initio Studies on Spectroscopic Constants for the HAsO Molecule

Geometry and Microwave Rotational Spectrum of the FC¹⁶O¹⁸O^• Radical

Theoretical study of spectroscopic constants and anharmonic force field of SiF2

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Ab initio study of spectroscopic constants and anharmonic force field of FCO2 radical

Cited by 7 publications

References 28 publications

Ab Initio Studies on Spectroscopic Constants for the HAsO Molecule

Ab Initio Studies on Spectroscopic Constants for the HAsO Molecule

Geometry and Microwave Rotational Spectrum of the FC16O18O• Radical

Theoretical study of spectroscopic constants and anharmonic force field of SiF2

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Geometry and Microwave Rotational Spectrum of the FC¹⁶O¹⁸O^• Radical