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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 107, 2009 - Issue 8-12: A Special Issue in Honour of Professor Henry F. Schaefer
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Invited Articles

The effect of approximating some molecular integrals in coupled-cluster calculations: fundamental frequencies and rovibrational spectroscopic constants for isotopologues of cyclopropenylidene

Timothy J. Lee NASA Ames Research Center, Moffett Field, CA 94035-1000, USACorrespondence[email protected]
,
Xinchuan Huang NASA Ames Research Center, Moffett Field, CA 94035-1000, USA
&
Christopher E. Dateo NASA Ames Research Center, Moffett Field, CA 94035-1000, USA
Pages 1139-1152 | Received 30 Oct 2008, Accepted 22 Jan 2009, Published online: 07 Oct 2010

Citations (28)

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Read on this site (2)

W. James Morgan, Ryan C. Fortenberry, Henry F. Schaefer III & Timothy J. Lee. (2020) Vibrational analysis of the ubiquitous interstellar molecule cyclopropenylidene (c-C3H2): the importance of numerical stability. Molecular Physics 118:1.
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Partha P. Bera, Xinchuan Huang, Ryan C. Fortenberry, Henry F. Schaefer III & Martin Head-Gordon. A scientific biography of Dr. Timothy J. Lee*. Molecular Physics 0:0.
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Articles from other publishers (26)

Vivekanand V. Gobre, Shridhar P. Gejji & Rajeev K. Pathak. (2022) Cyclopropenylidene: Clustering and Interaction with Water Molecules. The Journal of Physical Chemistry A 126:34, pages 5721-5728.
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L. J. Allamandola, C. Boersma, T. J. Lee, J. D. Bregman & P. Temi. (2021) PAH Spectroscopy from 1 to 5 μm. The Astrophysical Journal Letters 917:2, pages L35.
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Timothy J. Lee & Ryan C. Fortenberry. (2021) The unsolved issue with out-of-plane bending frequencies for C C multiply bonded systems. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 248, pages 119148.
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Brent R. Westbrook, Weston A. Del Rio, Timothy J. Lee & Ryan C. Fortenberry. (2020) Overcoming the out-of-plane bending issue in an aromatic hydrocarbon: the anharmonic vibrational frequencies of c-(CH)C 3 H 2 + . Physical Chemistry Chemical Physics 22:23, pages 12951-12958.
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Ryan C. Fortenberry. (2020) The case for gas-phase astrochemistry without carbon. Molecular Astrophysics 18, pages 100062.
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Partha P. Bera, Xinchuan Huang & Timothy J. Lee. (2019) Highly Accurate Quartic Force Field and Rovibrational Spectroscopic Constants for the Azirinyl Cation (c-C 2 NH 2 + ) and Its Isomers . The Journal of Physical Chemistry A 124:2, pages 362-370.
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Donatus Agbaglo, Timothy J. Lee, Russell Thackston & Ryan C. Fortenberry. (2019) A Small Molecule with PAH Vibrational Properties and a Detectable Rotational Spectrum: c-(C)C 3 H 2 , Cyclopropenylidenyl Carbene . The Astrophysical Journal 871:2, pages 236.
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Ryan C. Fortenberry & Timothy J. Lee. 2019. 173 202 .
Ryan C. Fortenberry, Carlie M. Novak, Timothy J. Lee, Partha P. Bera & Julia E. Rice. (2018) Identifying Molecular Structural Aromaticity for Hydrocarbon Classification. ACS Omega 3:11, pages 16035-16039.
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Takeshi Ishikawa, Kota Sakakura & Yuji Mochizuki. (2018) RI‐MP3 calculations of biomolecules based on the fragment molecular orbital method. Journal of Computational Chemistry 39:24, pages 1970-1978.
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Ryan C. Fortenberry, Carlie M. Novak, Joshua P. Layfield, Eduard Matito & Timothy J. Lee. (2018) Overcoming the Failure of Correlation for Out-of-Plane Motions in a Simple Aromatic: Rovibrational Quantum Chemical Analysis of c -C 3 H 2 . Journal of Chemical Theory and Computation 14:4, pages 2155-2164.
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Ryan C. Fortenberry, Timothy J. Lee & Joshua P. Layfield. (2017) Communication: The failure of correlation to describe carbon=carbon bonding in out-of-plane bends. The Journal of Chemical Physics 147:22.
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Ryan C. Fortenberry, Timothy J. Lee & Xinchuan Huang. (2017) Towards completing the cyclopropenylidene cycle: rovibrational analysis of cyclic N 3 + , CNN, HCNN + , and CNC − . Physical Chemistry Chemical Physics 19:34, pages 22860-22869.
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Marat Sibaev & Deborah L. Crittenden. (2015) The P y PES library of high quality semi‐global potential energy surfaces . Journal of Computational Chemistry 36:29, pages 2200-2207.
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Michael S. Schuurman, Jens Giegerich, Kai Pachner, Daniel Lang, Benjamin Kiendl, Ryan J. MacDonell, Anke Krueger & Ingo Fischer. (2015) Photodissociation Dynamics of Cyclopropenylidene, c ‐C 3 H 2 . Chemistry – A European Journal 21:41, pages 14486-14495.
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Stefan Vogt-Geisse, Judy I-Chia Wu, Paul v. R. Schleyer & Henry F. SchaeferIIIIII. (2015) Bonding, aromaticity, and planar tetracoordinated carbon in Si2CH2 and Ge2CH2. Journal of Molecular Modeling 21:8.
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Partha P. Bera, Martin Head-Gordon & Timothy J. Lee. (2013) Relative energies, structures, vibrational frequencies, and electronic spectra of pyrylium cation, an oxygen-containing carbocyclic ring isoelectronic with benzene, and its isomers. The Journal of Chemical Physics 139:17.
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Stefan Vogt-Geisse, Alexander Yu. Sokolov, Shane R. McNew, Yukio Yamaguchi & Henry F. SchaeferIIIIII. (2013) Structures and Transition States of Ge 2 CH 2 . The Journal of Physical Chemistry A 117:28, pages 5765-5774.
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S. Spezzano, F. Tamassia, S. Thorwirth, P. Thaddeus, C. A. Gottlieb & M. C. McCarthy. (2012) A HIGH-RESOLUTION ISOTOPIC STUDY OF THE ROTATIONAL SPECTRUM OF c -C 3 H 2 . The Astrophysical Journal Supplement Series 200:1, pages 1.
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Natalia Inostroza, Xinchuan Huang & Timothy J. Lee. (2011) Accurate ab initio quartic force fields of cyclic and bent HC2N isomers . The Journal of Chemical Physics 135:24.
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Yuji Mochizuki, Katsumi Yamashita, Tatsuya Nakano, Yoshio Okiyama, Kaori Fukuzawa, Naoki Taguchi & Shigenori Tanaka. (2011) Higher-order correlated calculations based on fragment molecular orbital scheme. Theoretical Chemistry Accounts 130:2-3, pages 515-530.
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Xinchuan Huang, Peter R. Taylor & Timothy J. Lee. (2011) Highly Accurate Quartic Force Fields, Vibrational Frequencies, and Spectroscopic Constants for Cyclic and Linear C 3 H 3 + . The Journal of Physical Chemistry A 115:19, pages 5005-5016.
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Xinchuan Huang, Edward F. Valeev & Timothy J. Lee. (2010) Comparison of one-particle basis set extrapolation to explicitly correlated methods for the calculation of accurate quartic force fields, vibrational frequencies, and spectroscopic constants: Application to H2O, N2H+, NO2+, and C2H2. The Journal of Chemical Physics 133:24.
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Qunyan Wu, Qiang Hao, Jeremiah J. Wilke, Andrew C. Simmonett, Yukio Yamaguchi, Qianshu Li, De-Cai Fang & Henry F. SchaeferIIIIII. (2010) Anharmonic Vibrational Analysis for the Propadienylidene Molecule (H 2 C═C═C:) . Journal of Chemical Theory and Computation 6:10, pages 3122-3130.
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Gao Qiang, Chen Min & Yuefeng Li. (2010) The Explore of Automation of Professional Practice Teaching Based on the Virtual Laboratory. The Explore of Automation of Professional Practice Teaching Based on the Virtual Laboratory.
Xinchuan Huang, David W. Schwenke & Timothy J. Lee. (2009) An Approach to Include the Effects of Diffuse Functions in Potential Energy Surface Calculations. The Journal of Physical Chemistry A 113:43, pages 11954-11962.
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