CCSD(T)-F12 calculations of the IR spectrum of cyanoacetylene HC3N beyond the harmonic approximation
[Display omitted] •It is the first complete theoretical study of the IR spectrum of HC3N.•We propose an ab-initio spectrum with the assignment of all bands. The high-resolution infrared spectrum of HC3N has been the subject of numerous experimental studies. However, none of these studies has been ba...
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| Published in | Chemical physics letters Vol. 754; p. 137746 |
|---|---|
| Main Authors | , |
| Format | Journal Article |
| Language | English |
| Published |
Elsevier B.V
01.09.2020
Elsevier |
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| Online Access | Get full text |
| ISSN | 0009-2614 1873-4448 |
| DOI | 10.1016/j.cplett.2020.137746 |
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| Abstract | [Display omitted]
•It is the first complete theoretical study of the IR spectrum of HC3N.•We propose an ab-initio spectrum with the assignment of all bands.
The high-resolution infrared spectrum of HC3N has been the subject of numerous experimental studies. However, none of these studies has been based on high-quality theoretical work. On the basis of an anharmonic potential CCSD(T)-F12/aug-cc-pVTZ and the use of a pure variational method (VCI) the IR spectrum of HC3N was calculated between 200 and 4800 cm−1. These calculations make it possible, on the basis of the positioning of the bands and the calculation of their intensity, to revisit the entire IR spectrum and to assign a large part of it, overtones, combinations bands and hot bands to the experimental observations. |
|---|---|
| AbstractList | [Display omitted]
•It is the first complete theoretical study of the IR spectrum of HC3N.•We propose an ab-initio spectrum with the assignment of all bands.
The high-resolution infrared spectrum of HC3N has been the subject of numerous experimental studies. However, none of these studies has been based on high-quality theoretical work. On the basis of an anharmonic potential CCSD(T)-F12/aug-cc-pVTZ and the use of a pure variational method (VCI) the IR spectrum of HC3N was calculated between 200 and 4800 cm−1. These calculations make it possible, on the basis of the positioning of the bands and the calculation of their intensity, to revisit the entire IR spectrum and to assign a large part of it, overtones, combinations bands and hot bands to the experimental observations. The high-resolution infrared spectrum of HC3N has been the subject of numerous experimental studies. However, none of these studies has been based on high-quality theoretical work. On thebasis of an anharmonic potential CCSD(T)-F 12 /aug-cc-pVTZ and the use of a pure variational method (VCI) the IR spectrum of HC3N was calculated between 200 and 4800 cm-1. These calculations make it possible, on the basis of the positioning of the bands and the calculation of their intensity, to revisit the entire IR spectrum and to assign a large part of it, overtones, combinations bands and hot bands to the experimental observations |
| ArticleNumber | 137746 |
| Author | Pouchan, Claude Dargelos, Alain |
| Author_xml | – sequence: 1 givenname: Alain surname: Dargelos fullname: Dargelos, Alain – sequence: 2 givenname: Claude orcidid: 0000-0003-3841-4922 surname: Pouchan fullname: Pouchan, Claude email: Claude.pouchan@univ-pau.fr |
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| Keywords | Cyanoacetylene molecule IR spectroscopy Ab-initio CCSD(T) and CCSD(T)-F12 calculations Ab-initio CCSD(T) and CCSD(T)-F12 calculations, cyanoacetylene molecule, IR spectroscopy |
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•It is the first complete theoretical study of the IR spectrum of HC3N.•We propose an ab-initio spectrum with the assignment of all bands.... The high-resolution infrared spectrum of HC3N has been the subject of numerous experimental studies. However, none of these studies has been based on... |
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| SubjectTerms | Ab-initio CCSD(T) and CCSD(T)-F12 calculations Chemical Sciences Cyanoacetylene molecule IR spectroscopy |
| Title | CCSD(T)-F12 calculations of the IR spectrum of cyanoacetylene HC3N beyond the harmonic approximation |
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