Theoretical investigation of the infrared spectrum of small polyynes

Kirstin D. Doney; Dongfeng Zhao; John F. Stanton; Harold Linnartz

doi:10.1039/c7cp06131e

Theoretical investigation of the infrared spectrum of small polyynes

Physical Chemistry Chemical Physics ◽

10.1039/c7cp06131e ◽

2018 ◽

Vol 20 (8) ◽

pp. 5501-5508 ◽

Cited By ~ 11

Author(s):

Kirstin D. Doney ◽

Dongfeng Zhao ◽

John F. Stanton ◽

Harold Linnartz

Keyword(s):

Infrared Spectrum ◽

Theoretical Investigation ◽

Vibrational Frequencies

The ro-vibrational parameters of small polyynes are calculated at the CCSD(T)/ANO1 level, including the first anharmonic vibrational frequencies of tetraacetylene.

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Thiocarbonyl spectroscopy: the infrared spectrum and ab initio vibrational frequencies of cis- and trans-dithioformic acid in the X̃1A′ ground state

Journal of Molecular Structure ◽

10.1016/0022-2860(89)85159-2 ◽

1989 ◽

Vol 197 ◽

pp. 159-170 ◽

Cited By ~ 10

Author(s):

F. Ioannoni ◽

D.C. Moule ◽

J.D. Goddard ◽

D.J. Clouthier

Keyword(s):

Infrared Spectrum ◽

Ab Initio ◽

Ground State ◽

Vibrational Frequencies ◽

Cis And Trans

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Experimental and theoretical investigation of the far-infrared spectrum ofH2-He mixtures

Physical Review A ◽

10.1103/physreva.36.3729 ◽

1987 ◽

Vol 36 (8) ◽

pp. 3729-3735 ◽

Cited By ~ 25

Author(s):

George Birnbaum ◽

G. Bachet ◽

Lothar Frommhold

Keyword(s):

Infrared Spectrum ◽

Theoretical Investigation ◽

Far Infrared

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Interaction of the water dimer with π-systems: A theoretical investigation of structures, energies, and vibrational frequencies

The Journal of Chemical Physics ◽

10.1063/1.480774 ◽

2000 ◽

Vol 112 (4) ◽

pp. 1769-1781 ◽

Cited By ~ 39

Author(s):

P. Tarakeshwar ◽

Kwang S. Kim ◽

B. Brutschy

Keyword(s):

Theoretical Investigation ◽

Vibrational Frequencies ◽

Water Dimer

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Experimental and Theoretical Investigation of the Geometry and Vibrational Frequencies of 1,2,3-Triazole, 1,2,4-Triazole, and Tetrazole Anions

The Journal of Physical Chemistry A ◽

10.1021/jp9719568 ◽

1998 ◽

Vol 102 (3) ◽

pp. 620-629 ◽

Cited By ~ 32

Author(s):

A. A. El-Azhary ◽

H. U. Suter ◽

J. Kubelka

Keyword(s):

Theoretical Investigation ◽

Vibrational Frequencies

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Theoretical investigation of the energy, structure, vibrational frequencies, and infrared intensities of low-lying electronic states of the symmetric azacyclopentadienylidenes

The Journal of Physical Chemistry ◽

10.1021/j100179a025 ◽

1991 ◽

Vol 95 (26) ◽

pp. 10623-10630 ◽

Cited By ~ 3

Author(s):

Jaume Farras ◽

Santiago Olivella ◽

Albert Sole ◽

Jaume Vilarrasa

Keyword(s):

Theoretical Investigation ◽

Electronic States ◽

Vibrational Frequencies ◽

Energy Structure ◽

Infrared Intensities

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Theoretical Investigation of the Infrared Spectrum of 5‐Bromo‐2,4‐pentadiynenitrile from a CCSD(T)/B3LYP Anharmonic Potential

ChemPhysChem ◽

10.1002/cphc.201701322 ◽

2018 ◽

Vol 19 (7) ◽

pp. 822-826 ◽

Cited By ~ 2

Author(s):

Alain Dargelos ◽

Panaghiotis Karamanis ◽

Claude Pouchan

Keyword(s):

Infrared Spectrum ◽

Theoretical Investigation ◽

Anharmonic Potential

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The infrared spectrum of cyclotetraoxygen, O4: A theoretical investigation employing the single and double excitation coupled cluster method

The Journal of Chemical Physics ◽

10.1063/1.458380 ◽

1990 ◽

Vol 92 (10) ◽

pp. 6077-6080 ◽

Cited By ~ 30

Author(s):

Kevin M. Dunn ◽

Gustavo E. Scuseria ◽

Henry F. Schaefer

Keyword(s):

Infrared Spectrum ◽

Theoretical Investigation ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Double Excitation

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Infrared Spectrum of α-Aminoisobutyric Acid and the Assignment of the Vibrational Frequencies

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.32.1044 ◽

1959 ◽

Vol 32 (10) ◽

pp. 1044-1050 ◽

Cited By ~ 6

Author(s):

Masamichi Tsuboi ◽

Tadao Takenishi

Keyword(s):

Infrared Spectrum ◽

Vibrational Frequencies ◽

Aminoisobutyric Acid

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Theoretical Investigation on the Substituent Effect of Halogen Atoms at the C8 Position of Adenine: Relative Stability, Vibrational Frequencies, and Raman Spectra of Tautomers

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b03604 ◽

2016 ◽

Vol 120 (23) ◽

pp. 4049-4058 ◽

Cited By ~ 8

Author(s):

Yan-Li Chen ◽

De-Yin Wu ◽

Zhong-Qun Tian

Keyword(s):

Raman Spectra ◽

Theoretical Investigation ◽

Relative Stability ◽

Substituent Effect ◽

Vibrational Frequencies ◽

Halogen Atoms

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Electronic States ofp-Benzoquinone. IV. Infrared Spectrum and Assignment of Vibrational Frequencies in the Ground Electronic State

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.31.734 ◽

1958 ◽

Vol 31 (6) ◽

pp. 734-739 ◽

Cited By ~ 30

Author(s):

Tosinobu Anno ◽

Akira Sadô

Keyword(s):

Infrared Spectrum ◽

Electronic State ◽

Electronic States ◽

Vibrational Frequencies ◽

Ground Electronic State

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