High resolution FIR spectra of DCNO and HCNO

Schulze, G.; Koja, O.; Winnewisser, Brenda P.; Winnewisser, M.

doi:10.1016/s0022-2860(99)00260-4

Cited by 25 publications

(17 citation statements)

References 29 publications

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“…As a result, a significant ensemble of molecular systems, ranging from small to large sizes, and of interest in various research fields, is excluded or approximately treated. Among others, we can mention organic and organometallic compounds as coronene and ferrocene or acetylene derivatives …”

Section: Introductionmentioning

confidence: 99%

Generalized vibrational perturbation theory for rotovibrational energies of linear, symmetric and asymmetric tops: Theory, approximations, and automated approaches to deal with medium‐to‐large molecular systems

Piccardo

Bloino

Barone

2015

Int J of Quantum Chemistry

101

129

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Models going beyond the rigid-rotor and the harmonic oscillator levels are mandatory for providing accurate theoretical predictions for several spectroscopic properties. Different strategies have been devised for this purpose. Among them, the treatment by perturbation theory of the molecular Hamiltonian after its expansion in power series of products of vibrational and rotational operators, also referred to as vibrational perturbation theory (VPT), is particularly appealing for its computational efficiency to treat medium-to-large systems. Moreover, generalized (GVPT) strategies combining the use of perturbative and variational formalisms can be adopted to further improve the accuracy of the results, with the first approach used for weakly coupled terms, and the second one to handle tightly coupled ones. In this context, the GVPT formulation for asymmetric, symmetric, and linear tops is revisited and fully generalized to both minima and first-order saddle points of the molecular potential energy surface. The computational strategies and approximations that can be adopted in dealing with GVPT computations are pointed out, with a particular attention devoted to the treatment of symmetry and degeneracies. A number of tests and applications are discussed, to show the possibilities of the developments, as regards both the variety of treatable systems and eligible methods. © 2015 Wiley Periodicals, Inc.

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Section: Introductionmentioning

confidence: 99%

Generalized vibrational perturbation theory for rotovibrational energies of linear, symmetric and asymmetric tops: Theory, approximations, and automated approaches to deal with medium‐to‐large molecular systems

Piccardo

Bloino

Barone

2015

Int J of Quantum Chemistry

101

129

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“…[33,34] 4-Aminomethylenisoxazolone liefern Aminoacetylene, aber sekundäre und primäre Aminoacetylene tautomerisieren unter präparativen FVP-Bedingungen zu Keteniminen: RNH-CCR'!RN=C=CHR'. [33,34] 4-Aminomethylenisoxazolone liefern Aminoacetylene, aber sekundäre und primäre Aminoacetylene tautomerisieren unter präparativen FVP-Bedingungen zu Keteniminen: RNH-CCR'!RN=C=CHR'.…”

Section: Methodsunclassified

Flash‐Vakuumpyrolyse – Techniken und Reaktionen

Wentrup

2017

Angewandte Chemie

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Die Anfänge der Flash‐Vakuumpyrolyse (FVP) ergaben sich in den 1940er und 1950er Jahren hauptsächlich aus dem massenspektrometrischen Nachweis pyrolytisch entstandener freier Radikale. In den 1960er Jahren begannen Organiker mit der Durchführung von FVP‐Experimenten zum Zweck der Isolierung neuer und interessanter Verbindungen und zum Verständnis pyrolytischer Prozesse. Seitdem wurden viele unterschiedliche Typen von Apparaten und Techniken entwickelt. Zielsetzung dieses Aufsatzes ist es, die wichtigsten Methoden vorzustellen wie auch eine Übersicht über typische Reaktionen und Beobachtungen zu geben, die mit den verschiedenen Techniken erreicht werden können. Dies umfasst unter anderem präparative FVP, chemische Abfangreaktionen, Matrixisolierung sowie Tieftemperatur‐Spektroskopie reaktiver Intermediate und instabiler Moleküle. Darüber hinaus ist die Kombination von FVP mit Matrixisolierung und Photochemie ein wirkungsvolles Instrument für Untersuchungen von Reaktionsmechanismen.

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“…The resolution of these instruments made it possible to analyze the rovibrational spectra of linear and quasi-linear molecules up to the mid-IR region at room temperature. We would like to mention here the analysis of the classical quasi-linear molecule HCNO and its isotopomers (Wagner et al 1991, Quapp et al 1993, Albert et al 1996, 1997a,b, 1998a, 2001b, Schulze et al 2000. It turned out that the rovibrational spectra of HCNO and its isotopomers are strongly perturbed in the overtone region (Albert et al 1996).…”

Section: Brief Historical Reviewmentioning

confidence: 99%

“…handbook). The Giessen Loomis-Wood program, originally designed only for linear molecules (Albert et al 1996, 1997a,b, 1998a, 2001b, Schulze et al 2000, has been used successfully in our group for several asymmetric top molecules: CHClF 2 (Albert et al 2004c), CH 35 Cl 2 F (Albert et al 2004a), CDBrClF (Albert et al 2003b), C 2 H 3 DO (Albert et al 2003a), pyridine , chloro-and fluorobenzene (Albert and Quack 2006), phenol, aniline, and naphthalene (Albert et al 2010).…”

Section: Overviewmentioning

confidence: 99%

High‐Resolution Fourier Transform Infrared Spectroscopy

Albert

Qüack

2011

Handbook of High‐resolution Spectroscopy

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Recent developments and applications of high‐resolution Fourier transform spectroscopy are reviewed. A short historical summary of the development of high‐resolution interferometric Fourier transform infrared (FTIR) spectrometers is given and the possibilities of the currently most highly resolving FTIR spectrometers, including a current prototype built for the Zürich group at the Swiss Light Source SLS as a synchrotron light source, are discussed. A short description of the principles of FTIR spectroscopy is given and the resolution of current spectrometers is illustrated by FTIR spectra of CO, CO 2 OCS, N 2 O, CS 2 , and CH 4 and its isotopomers. The computational tools necessary to analyze FTIR spectra are described briefly. As examples of rovibrational analysis of more complex spectra, selected molecules CHCl 2 F, CDBrClF, pyridine (C 6 H 5 N) and pyrimidine (C 4 H 4 N 2 ), and naphthalene (C 10 H 8 ) are discussed. The spectrum of CHCl 2 F, a fluorochlorocarbon, is of interest for a better understanding of the chemistry of the Earth's atmosphere. It also possesses an isotopically chiral isotopomer CH 35 Cl 37 ClF analyzed in natural abundance. CDBrClF is a chiral molecule and therefore the analysis of its rovibrational spectra provides the basis for carrying out further experiments toward the detection of molecular parity violation. The analyses of the pyridine, pyrimidine, and naphthalene FTIR spectra illustrate the potential of the new generation of FTIR spectrometers in the study of spectra and rovibrational dynamics of aromatic systems and molecules of potential biological interest. In particular, naphthalene is a prototype molecule useful in gaining an understanding of the unidentified infrared bands (UIBs) detected in several interstellar objects.

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High resolution FIR spectra of DCNO and HCNO

Cited by 25 publications

References 29 publications

Generalized vibrational perturbation theory for rotovibrational energies of linear, symmetric and asymmetric tops: Theory, approximations, and automated approaches to deal with medium‐to‐large molecular systems

Generalized vibrational perturbation theory for rotovibrational energies of linear, symmetric and asymmetric tops: Theory, approximations, and automated approaches to deal with medium‐to‐large molecular systems

Flash‐Vakuumpyrolyse – Techniken und Reaktionen

High‐Resolution Fourier Transform Infrared Spectroscopy

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