Anharmonic Franck–Condon Factors for the X̃2B1 ← X̃1A1 Photoionization of Ketene

Rauhut, Guntram

doi:10.1021/acs.jpca.5b06922

Cited by 14 publications

(13 citation statements)

References 35 publications

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“…ketene. 293 In cases of high density of states or the loss of the state identity in general, the time-independent Raman wavefunction approach (RWF) 294 can be used instead, which avoids the explicit calculation of vibrational eigenstates altogether, but determines the orientationally averaged absorption cross section at relevant spectral points. This leads to an iterative solution of the inhomogeneous Schr¨odinger equation, for which several techniques have been developed.…”

Section: B Anharmonic Vibrational Spectramentioning

confidence: 99%

The Molpro quantum chemistry package

Werner

Knowles

Manby

et al. 2020

The Journal of Chemical Physics

Self Cite

992

737

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Molpro is a general purpose quantum chemistry software package with a long development history. It was originally focused on accurate wavefunction calculations for small molecules but now has many additional distinctive capabilities that include, inter alia, local correlation approximations combined with explicit correlation, highly efficient implementations of single-reference correlation methods, robust and efficient multireference methods for large molecules, projection embedding, and anharmonic vibrational spectra. In addition to conventional input-file specification of calculations, Molpro calculations can now be specified and analyzed via a new graphical user interface and through a Python framework.

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Section: B Anharmonic Vibrational Spectramentioning

confidence: 99%

The Molpro quantum chemistry package

Werner

Knowles

Manby

et al. 2020

The Journal of Chemical Physics

Self Cite

992

737

View full text Add to dashboard Cite

show abstract

“…59 Ketene 64 was identified by the distinctive 13 C NMR of the reaction product. In a study of the chemical evolution and the origin of oxygen-containing organic molecules in space, photolysis of methanol/carbon monoxide ices at 5.5 K using single photoionization reflection time-of-flight (ReTOF-PI) mass spectrometry detected ketene formation in 13 CH3OH and CH3 18 OH ices via the observation of the ν2 fundamental at 2067 cm -1 ( 13 CH2= 13 C=O) and 2107 cm -1 (CH2=C= 18 O). 54 Two possible suggested routes to ketene are shown in Scheme 32.…”

Section: Ketenes From Carbonylation Processesmentioning

confidence: 99%

Recent advances in ketene chemistry

Allen¹,

Tidwell²

2016

Arkivoc

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Recent advances in ketene chemistry are reviewed, including synthetic, mechanistic, and computational studies. Topics include ketene structure determination by experimental and theoretical methods, computational studies of bonding in ketenes, spectroscopic properties of ketenes, preparation and formation of ketenes including photochemical and thermal methods, the discovery and observation of ketenes in space, and ketene reactions. The last category includes decarbonylation, cycloadditions with carbon-carbon, carbon-nitrogen, and carbon-oxygen multiple bonds, addition of oxygen, nitrogen, and carbon nucleophiles, and electrophilic additions.

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“…An n-mode expansion of the µ -tensor up to 3D terms has been employed in these calculations. Since this approach does not account for Coriolis coupling contributions to the rotational parameters, these are added via a correction based on Vibrational second-order perturbation theory (VPT2) (Rauhut, 2015;Dinu et al, 2020). The final equation for the rotational parameters B α v (α = a, b, c) within a vibrational state v is thus given by…”

Section: Geometrical Parameters Rotational Constants and Dipole Mommentioning

confidence: 99%

High-Level Rovibrational Calculations on Ketenimine

2021

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From an astrochemical point of view ketenimine (CH2CNH) is a complex organic molecule (COM) and therefore likely to be a building block for biologically relevant molecules. Since it has been detected in the star-forming region Sagittarius B2(N), it is of high relevance in this field. Although experimental data are available for certain bands, for some energy ranges such as above 1200 cm−1 reliable data virtually do not exist. In addition, high-level ab initio calculations are neither reported for ketenimine nor for one of its deuterated isotopologues. In this paper, we provide for the first time data from accurate quantum chemical calculations and a thorough analysis of the full rovibrational spectrum. Based on high-level potential energy surfaces obtained from explicitly correlated coupled-cluster calculations including up to 4-mode coupling terms, the (ro)vibrational spectrum of ketenimine has been studied in detail by variational calculations relying on rovibrational configuration interaction (RVCI) theory. Strong Fermi resonances were found for all isotopologues. Rovibrational infrared intensities have been obtained from dipole moment surfaces determined from the distinguishable cluster approximation. A comparison of the spectra of the CH2CNH molecule with experimental data validates our results, but also reveals new insight about the system, which shows very strong Coriolis coupling effects.

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Anharmonic Franck–Condon Factors for the X̃²B₁ ← X̃¹A₁ Photoionization of Ketene

Cited by 14 publications

References 35 publications

The Molpro quantum chemistry package

The Molpro quantum chemistry package

Recent advances in ketene chemistry

High-Level Rovibrational Calculations on Ketenimine

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