An ab initio calculation of the vibrational energies and transition moments of HSOH

Yurchenko, Sergei N.; Yachmenev, Andrey; Thiel, Walter; Baum, Oliver; Giesen, Thomas; Мельников, В. В.; Jensen, Per

doi:10.1016/j.jms.2009.06.010

Cited by 33 publications

(61 citation statements)

References 27 publications

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“…The flexibility of TROVE has allowed a range of molecular systems to be treated, 49,52,83,[89][90][91][92][93][94][95][96] and for the present study, the functionality has been extended to handle molecules of the form XY 3 Z.…”

Section: A Extrapolation To the Complete Vibrational Basis Set Limitmentioning

confidence: 99%

Accurate ab initio vibrational energies of methyl chloride

Owens

Yurchenko

Yachmenev

et al. 2015

The Journal of Chemical Physics

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Two new nine-dimensional potential energy surfaces (PESs) have been generated using high-level ab initio theory for the two main isotopologues of methyl chloride, CH3 (35)Cl and CH3 (37)Cl. The respective PESs, CBS-35( HL), and CBS-37( HL), are based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set (CBS) limit, and incorporate a range of higher-level (HL) additive energy corrections to account for core-valence electron correlation, higher-order coupled cluster terms, scalar relativistic effects, and diagonal Born-Oppenheimer corrections. Variational calculations of the vibrational energy levels were performed using the computer program TROVE, whose functionality has been extended to handle molecules of the form XY 3Z. Fully converged energies were obtained by means of a complete vibrational basis set extrapolation. The CBS-35( HL) and CBS-37( HL) PESs reproduce the fundamental term values with root-mean-square errors of 0.75 and 1.00 cm(-1), respectively. An analysis of the combined effect of the HL corrections and CBS extrapolation on the vibrational wavenumbers indicates that both are needed to compute accurate theoretical results for methyl chloride. We believe that it would be extremely challenging to go beyond the accuracy currently achieved for CH3Cl without empirical refinement of the respective PESs.

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Section: A Extrapolation To the Complete Vibrational Basis Set Limitmentioning

confidence: 99%

Accurate ab initio vibrational energies of methyl chloride

Owens

Yurchenko

Yachmenev

et al. 2015

The Journal of Chemical Physics

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“…It has been successful to produce hot line lists for CH 4 [22], PH 3 [23], H 2 CO [24] and room temperature ones for PH 3 [25] and SO 3 [26]. TROVE was also to simulate a room temperature spectrum for another non-rigid, chain molecule HSOH based on a high level ab initio potential energy and dipole moment surfaces [27] [28].…”

Section: Pes Is Based Of the High-accuracy Ab Initio Calculations Of mentioning

confidence: 99%

A variationally calculated room temperature line-list for H 2 O 2

Al-Refaie

Ovsyannikov

Polyansky

et al. 2015

Journal of Molecular Spectroscopy

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A room temperature line list for hydrogen peroxide is computed using on a high level ab initio potential energy surface by Ma lyszek and Koput [J. Comput. Chem. 34, 337] with the small adjustment of the equilibrium geometry and height of the torsional barrier and a new ab initio dipole moment surface (CCSD(T)-f12b/aug-cc-pv(T+d)Z). In order to improve further the ab initio accuracy, the vibrational band centers were shifted to match experimental values when available. The line list covers the wavenumber region up to 8000 cm −1 with the rotational excitations J ≤ 40. Room temperatures synthetic spectra of H 2 O 2 are generated and compared to the spectra from the HITRAN and PNNL-IR databases showing good agrement.

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“…In the case of neutral species it is the only possible way to obtain the rate coefficients 3 . Good quality potential energy and dipole surfaces are nowadays available from accurate ab initio calculations [4][5][6][7] . Adequate dynamical methods based on ab initio data can provide reliable rate coefficients that can be utilized for kinetic modeling of molecule production in the interstellar medium 8 .…”

Section: Introductionmentioning

confidence: 99%

A surface-hopping method for semiclassical calculations of cross sections for radiative association with electronic transitions

Szabó

Gustafsson

2017

The Journal of Chemical Physics

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A semicalssical method based on surface-hopping techniques is developed to model the dynamics of radiative association with electronic transitions in arbitrary polyatomic systems. It can be proven that our method is an extension of the established semiclassical formula used in the characterization of diatomic molecule-formation. Our model is tested for diatomic molecules. It gives the same cross sections as the former semiclassical formula, but contrary to the former method it allows us to follow the fate of the trajectories after the emission of a photon. This means that we can characterize the rovibrational states of the stabilized molecules: using semiclassial quantization we can obtain quantum state resolved cross sections or emission spectra for the radiative association process. The calculated semiclassical state resolved spectra show good agreement with the result of quantum mechanical perturbation theory. Furthermore our surface-hopping model is not only applicable for the description of radiative association but it can be use for semiclassical characterization of any molecular process where spontaneous emission occurs.

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An ab initio calculation of the vibrational energies and transition moments of HSOH

Cited by 33 publications

References 27 publications

Accurate ab initio vibrational energies of methyl chloride

Accurate ab initio vibrational energies of methyl chloride

A variationally calculated room temperature line-list for H 2 O 2

A surface-hopping method for semiclassical calculations of cross sections for radiative association with electronic transitions

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