Semiexperimental and mass-dependent structures by the mixed regression method: Accurate equilibrium structure and failure of the Kraitchman method for ethynylcyclohexane-Reference-Cited by-同舟云学术

Semiexperimental and mass-dependent structures by the mixed regression method: Accurate equilibrium structure and failure of the Kraitchman method for ethynylcyclohexane

Published:2018-02-14 Issue:6 Volume:148 Page:064306
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Vogt Natalja¹²,Demaison Jean¹^ORCID,Rudolph Heinz Dieter¹,Juanes Marcos³,Fernández Jairo³,Lesarri Alberto³^ORCID

Affiliation:

1. Section of Chemical Information Systems, University of Ulm, Albert-Einstein-Allee 47, 89081 Ulm, Germany

2. Department of Chemistry, Lomonosov Moscow State University, 119991 Moscow, Russia

3. Departamento de Química Física y Química Inorgánica, Facultad de Ciencias, Universidad de Valladolid, Paseo de Belén, 7, 47011 Valladolid, Spain

Funder

Barbara Mez-Starck Foundation

Ministerio de Economía y Competitividad

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.5018053

Reference75 articles.

1. Development and Implementation of Advanced Fitting Methods for the Calculation of Accurate Molecular Structures

2. W. D. Allen and A. G. Császár, inEquilibrium Molecular Structures: From Spectroscopy to Quantum Chemistry, edited by J. Demaison, J. E. Boggs, and A. G. Császár (CRC Press, Boca Raton, 2011), pp. 1–28.

3. Molecular equilibrium structures from experimental rotational constants and calculated vibration–rotation interaction constants

4. Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy

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