Rotational spectra of rare isotopic species of fluoroiodomethane: Determination of the equilibrium structure from rotational spectroscopy and quantum-chemical calculations

2012 ◽  
Vol 137 (2) ◽  
pp. 024310 ◽  
Author(s):  
Cristina Puzzarini ◽  
Gabriele Cazzoli ◽  
Juan Carlos López ◽  
José Luis Alonso ◽  
Agostino Baldacci ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Equilibrium Structure ◽  
Rotational Spectroscopy ◽  
Rotational Spectra ◽  
Isotopic Species

Rotational spectra of rare isotopic species of bromofluoromethane: Determination of the equilibrium structure from ab initio calculations and microwave spectroscopy

2007 ◽  
Vol 127 (16) ◽  
pp. 164302 ◽  
Author(s):  
Cristina Puzzarini ◽  
Gabriele Cazzoli ◽  
Agostino Baldacci ◽  
Alessandro Baldan ◽  
Christine Michauk ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Equilibrium Structure ◽  
Microwave Spectroscopy ◽  
Rotational Spectra ◽  
Isotopic Species

scholarly journals Laboratory spectroscopic study of isotopic thioformaldehyde, H2CS, and determination of its equilibrium structure

2019 ◽  
Vol 621 ◽  
pp. A143 ◽  
Author(s):  
Holger S. P. Müller ◽  
Atsuko Maeda ◽  
Sven Thorwirth ◽  
Frank Lewen ◽  
Stephan Schlemmer ◽  
...  
Keyword(s):  
Structural Parameters ◽  
Laboratory Data ◽  
Abundant Species ◽  
Equilibrium Structure ◽  
Natural Isotopic Composition ◽  
Spectroscopic Parameters ◽  
Rotational Spectra ◽  
Isotopic Species ◽  
Semi Empirical

Context. Thioformaldehyde is an abundant molecule in various regions of the interstellar medium. However, available laboratory data limit the accuracies of calculated transition frequencies in the submillimeter region, in particular for minor isotopic species. Aims. We aim to determine spectroscopic parameters of isotopologs of H2CS that are accurate enough for predictions well into the submillimeter region. Methods. We investigated the laboratory rotational spectra of numerous isotopic species in natural isotopic composition almost continuously between 110 and 377 GHz. Individual lines were studied for most species in two frequency regions between 566 and 930 GHz. Further data were obtained for the three most abundant species in the 1290−1390 GHz region. Results. New or improved spectroscopic parameters were determined for seven isotopic species. Quantum-chemical calculations were carried out to evaluate the differences between ground state and equilibrium rotational parameters to derive semi-empirical equilibrium structural parameters. Conclusions. The spectroscopic parameters are accurate enough for predictions well above 1 THz with the exception of H213C34S where the predictions should be reliable to around 700 GHz.

Quantum chemical calculations for the determination of the molecular structure of conjugated compounds

1979 ◽  
Vol 51 ◽  
pp. 99-105 ◽  
Author(s):  
Roland Benedix ◽  
Peter Birner ◽  
Frieder Birnstock ◽  
Horst Hennig ◽  
Hans-Jörg Hofmann
Keyword(s):  
Molecular Structure ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Conjugated Compounds

The Conformational Landscape, Internal Rotation, and Structure of 1,3,5-Trisilapentane using Broadband Rotational Spectroscopy and Quantum Chemical Calculations

2020 ◽  
Vol 124 (19) ◽  
pp. 3825-3835 ◽  
Author(s):  
Atef Jabri ◽  
Frank E. Marshall ◽  
William Raymond Neal Tonks ◽  
Reid E. Brenner ◽  
David J. Gillcrist ◽  
...  
Keyword(s):  
Internal Rotation ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Rotational Spectroscopy ◽  
Conformational Landscape

Silicon Oxysulfide, OSiS: Rotational Spectrum, Quantum-Chemical Calculations, and Equilibrium Structure

2011 ◽  
Vol 2 (11) ◽  
pp. 1228-1231 ◽  
Author(s):  
Sven Thorwirth ◽  
Leonie Anna Mück ◽  
Jürgen Gauss ◽  
Filippo Tamassia ◽  
Valerio Lattanzi ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Equilibrium Structure ◽  
Rotational Spectrum

On the error of approximations in quatum mechanics II. Some particular applications

1965 ◽  
Vol 257 (1081) ◽  
pp. 327-349 ◽  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Preceding Paper ◽  
Quantum Mechanical Calculation ◽  
Quantum Mechanical ◽  
Mechanical Calculation ◽  
Matrix Calculus ◽  
General Basis ◽  
The Common

In the preceding paper (Hoffmann 1965) the author has developed the general basis of the estimation of the error in a quantum -mechanical calculation. The method based on the properties of the common trace-forming procedure in matrix calculus allowed the determination of the next approximating steps in a steepest descent process. The present paper supplies the results of applying the method to some cases usually applied in quantum -mechanical and quantum -chemical calculations.

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