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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 102, 2004 - Issue 21-22: Special Issue: Theoretical Studies of Electronic and Dynamical Processes in Molecules and Clusters (Theonet II)
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Original Articles

Theoretical calculation of absorption intensities of C2H and C2D

Riccardo Tarroni * Dipartimento di Chimica Fisica ed Inorganica, Università di Bologna, Viale Risorgimento 4, 40136 Bologna, Italy
&
Stuart Carter Department of Chemistry, University of Reading, Reading, RG6 2AD, UK
Pages 2167-2179 | Received 07 Apr 2004, Accepted 21 Apr 2004, Published online: 05 Aug 2006

Citations (37)

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Read on this site (3)

Riccardo Tarroni, Stuart Carter & Nicholas C. Handy. (2007) A theoretical spectroscopy study of the X 3Σ− and the A 3Π states of the C2S radical. Molecular Physics 105:9, pages 1129-1137.
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Riccardo Tarroni & Stuart Carter. (2006) Ab initio prediction of the infrared absorption spectrum of the C2Br radical. Molecular Physics 104:18, pages 2821-2828.
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Joel M. Bowman, Xinchuan Huang, Lawrence B. Harding & Stuart Carter. (2006) The determination of molecular properties from MULTIMODE with an application to the calculation of Franck–Condon factors for photoionization of CF3 to . Molecular Physics 104:1, pages 33-45.
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Articles from other publishers (34)

Benjamin A. Laws, Zachariah D. Levey, Andrei Sanov, John F. Stanton, Timothy W. Schmidt & Stephen T. Gibson. (2022) Velocity map imaging spectroscopy of C2H− and C2D−: A benchmark study of vibronic coupling interactions. The Journal of Chemical Physics 157:4.
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Eisen C. Gross, Anh. T. Le, Gregory E. Hall & Trevor J. Sears. (2021) The 1.66 μm spectrum of the ethynyl radical, CCH. Journal of Molecular Spectroscopy 376, pages 111404.
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A. Kortyna & D. J. Nesbitt. (2018) Infrared spectroscopy of jet-cooled HCCl singlet chlorocarbene diradical: CH stretching and vibrational coupling dynamics. The Journal of Chemical Physics 149:7, pages 074303.
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A.T. Le, Eisen C. Gross, Gregory E. Hall & Trevor J. Sears. (2018) Analysis of the bands of the ethynyl radical near 1.48 m and re-evaluation of state energies . Journal of Molecular Spectroscopy 349, pages 64-70.
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Yen-Chu Hsu. (2018) Bending Vibrational Levels in the Electronic Spectra of Small Radicals. Journal of the Chinese Chemical Society 65:4, pages 395-404.
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Luís Duarte & Leonid Khriachtchev. (2017) An aromatic noble-gas hydride: C6H5CCXeH. Scientific Reports 7:1.
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M. Agúndez, J. Cernicharo, G. Quintana-Lacaci, A. Castro-Carrizo, L. Velilla Prieto, N. Marcelino, M. Guélin, C. Joblin, J. A. Martín-Gago, C. A. Gottlieb, N. A. Patel & M. C. McCarthy. (2017) Growth of carbon chains in IRC +10216 mapped with ALMA. Astronomy & Astrophysics 601, pages A4.
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Sergey V. Ryazantsev, Riccardo Tarroni, Vladimir I. Feldman & Leonid Khriachtchev. (2017) Effect of Noncovalent Interactions on Vibronic Transitions: An Experimental and Theoretical Study of the C 2 H⋅⋅⋅CO 2 Complex . ChemPhysChem 18:8, pages 949-958.
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Tej B. Limbu, Kenneth J. Pérez Quintero, Arturo Hidalgo, Vladimir I. Makarov, Dachun Huang, Gerardo Morell & Brad R. Weiner. (2016) Observation of the C 2 H radical using (1 + 2) REMPI via the transition . Chemical Physics 479, pages 91-98.
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Anh T. Le, Gregory E. Hall & Trevor J. Sears. (2016) The near-infrared spectrum of ethynyl radical. The Journal of Chemical Physics 145:7, pages 074306.
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Tao Zeng, David Danovich, Sason Shaik, Nandini Ananth & Roald Hoffmann. (2015) Tuning the Ground State Symmetry of Acetylenyl Radicals. ACS Central Science 1:5, pages 270-278.
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W. James Morgan & Ryan C. Fortenberry. (2015) Theoretical Rovibronic Treatment of the X̃ 2 Σ + and à 2 Π States of C 2 H and the X̃ 1 Σ + State of C 2 H – from Quartic Force Fields . The Journal of Physical Chemistry A 119:27, pages 7013-7025.
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D.W. Tokaryk, M. Vervloet & Tân-Trào Phi. (2015) Infrared laser and Fourier transform spectroscopy of CCH: A highly excited bending vibration of the state and unique Renner–Teller levels of the state . Journal of Molecular Spectroscopy 310, pages 113-118.
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J. Cernicharo, D. Teyssier, G. Quintana-Lacaci, F. Daniel, M. Agúndez, L. Velilla-Prieto, L. Decin, M. Guélin, P. Encrenaz, P. García-Lario, E. de Beck, M. J. Barlow, M. A. T. Groenewegen, D. Neufeld & J. Pearson. (2014) DISCOVERY OF TIME VARIATION OF THE INTENSITY OF MOLECULAR LINES IN IRC+10216 IN THE SUBMILLIMETER AND FAR-INFRARED DOMAINS. The Astrophysical Journal 796:1, pages L21.
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E. De Beck, R. Lombaert, M. Agúndez, F. Daniel, L. Decin, J. Cernicharo, H. S. P. Müller, M. Min, P. Royer, B. Vandenbussche, A. de Koter, L. B. F. M. Waters, M. A. T. Groenewegen, M. J. Barlow, M. Guélin, C. Kahane, J. C. Pearson, P. Encrenaz, R. Szczerba & M. R. Schmidt. (2012) On the physical structure of IRC +10216. Astronomy & Astrophysics 539, pages A108.
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Artur Mardyukov & Wolfram Sander. 2012. Encyclopedia of Radicals in Chemistry, Biology and Materials. Encyclopedia of Radicals in Chemistry, Biology and Materials.
Malgorzata Biczysko, Julien Bloino, Fabrizio Santoro & Vincenzo Barone. 2011. Computational Strategies for Spectroscopy. Computational Strategies for Spectroscopy 361 443 .
Riccardo Tarroni. (2011) Vibronic coupling in the A 2Π and B 2Σ+ electronic states of the NCS radical . The Journal of Chemical Physics 135:16.
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Laurent Jutier & Guillaume Dhont. (2011) Ab initio rovibronic states of the thioketenyl radical in its X 2Π electronic ground state . The Journal of Chemical Physics 134:12.
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Erin N. Sharp-Williams, Melanie A. Roberts & David J. Nesbitt. (2011) High resolution slit-jet infrared spectroscopy of ethynyl radical: 2Π–2Σ+ vibronic bands with sub-Doppler resolution. The Journal of Chemical Physics 134:6.
Crossref
Erin N. Sharp-Williams, Melanie A. Roberts & David J. Nesbitt. (2011) Dark state vibronic coupling in the Ã(2Π) ←X̃(2Σ+) band of ethynyl radical via high resolution infrared absorption spectroscopy. Physical Chemistry Chemical Physics 13:39, pages 17474.
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Riccardo Tarroni, Leonid Khriachtchev, Alexandra Domanskaya, Markku Räsänen, Eugenii Misochko & Alexander Akimov. (2010) Infrared spectrum of elusive C2F radical: A matrix-isolation and computational study. Chemical Physics Letters 493:4-6, pages 220-224.
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Marilyn E. Jacox. (2010) On Walking in the Footprints of Giants. Annual Review of Physical Chemistry 61:1, pages 1-18.
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S. Joseph & A. J. C. Varandas. (2010) Ab initio Based DMBE Potential Energy Surface for the Ground Electronic State of the C 2 H Molecule . The Journal of Physical Chemistry A 114:7, pages 2655-2664.
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M. A. Cordiner & T. J. Millar. (2009) DENSITY-ENHANCED GAS AND DUST SHELLS IN A NEW CHEMICAL MODEL FOR IRC+10216. The Astrophysical Journal 697:1, pages 68-78.
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Vincenzo Barone, Malgorzata Biczysko & Paola Cimino. 2009. Carbon‐Centered Free Radicals and Radical Cations. Carbon‐Centered Free Radicals and Radical Cations 105 139 .
Daniel M. Neumark. (2008) Slow Electron Velocity-Map Imaging of Negative Ions: Applications to Spectroscopy and Dynamics. The Journal of Physical Chemistry A 112:51, pages 13287-13301.
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Zhi Liang & Hai-Lung Tsai. (2008) Determination of vibrational energy levels and transition dipole moments of CO2 molecules by density functional theory. Journal of Molecular Spectroscopy 252:2, pages 108-114.
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Marilyn E. Jacox & Warren E. Thompson. (2008) The infrared spectroscopy and photochemistry of NO3 trapped in solid neon. The Journal of Chemical Physics 129:20.
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Yu-Jong Wu & Bing-Ming Cheng. (2008) Infrared absorption spectra of ethynyl radicals isolated in solid Ne: Identification of the fundamental C–H stretching mode. Chemical Physics Letters 461:1-3, pages 53-57.
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C. Léonard, M. Diehr, P. Rosmus & W.C. Maguire. (2008) Radiative transition probabilities in the state of. Journal of Quantitative Spectroscopy and Radiative Transfer 109:4, pages 535-548.
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Jia Zhou, Etienne Garand & Daniel M. Neumark. (2007) Vibronic structure in C2H and C2D from anion slow electron velocity-map imaging spectroscopy. The Journal of Chemical Physics 127:11, pages 114313.
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Antonio Carvalho, Gus Hancock & Mark Saunders. (2006) The reaction products of the 193 nm photolysis of vinyl bromide and vinyl chloride studied by time-resolved Fourier transform infrared emission spectroscopy. Physical Chemistry Chemical Physics 8:37, pages 4337.
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Riccardo Tarroni & Stuart Carter. (2005) Ab initio prediction of the infrared-absorption spectrum of the C2Cl radical . The Journal of Chemical Physics 123:1.
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