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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 41, 1980 - Issue 1
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Original Articles

A potential energy surface for the ground state of acetylene, H2C2([Xtilde]1Σg+)

S. Carter Department of Chemistry, University of Reading, Reading, RG6 2AD, England
,
I.M. Mills Department of Chemistry, University of Reading, Reading, RG6 2AD, England
&
J.N. Murrell School of Molecular Sciences, University of Sussex, Brighton, BN1 9QJ, England
Pages 191-203 | Received 12 Feb 1980, Published online: 18 Sep 2006

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Andrea Urru, Igor N. Kozin, Giacomo Mulas, Bastiaan J. Braams & Jonathan Tennyson. (2010) Ro-vibrational spectra of C2H2 based on variational nuclear motion calculations. Molecular Physics 108:15, pages 1973-1990.
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Ian Mark Mills. (2003) Biography Ian Mark Mills. Molecular Physics 101:4-5, pages 501-507.
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M.I.EL IDRISSI, B. ZHILINSKII, P. GASPARD & M. HERMAN. (2003) The integrated number of vibrational states in acetylene (12C2H2, 13C2H2, 12C2D2). Molecular Physics 101:4-5, pages 595-601.
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P. Knowles, N.C. Handy & S. Carter. (1983) A potential energy surface for the ground state of CH2 . Molecular Physics 49:3, pages 681-694.
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L. Halonen, M.S. Child & S. Carter. (1982) Potential models and local mode vibrational eigenvalue calculations for acetylene. Molecular Physics 47:5, pages 1097-1112.
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J.N. Murrell, S. Carter, I.M. Mills & M.F. Guest. (1981) Analytical potentials for triatomic molecules. Molecular Physics 42:3, pages 605-627.
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A. J. C. Varandas. (2022) From six to eight Π-electron bare rings of group-XIV elements and beyond: can planarity be deciphered from the “quasi-molecules” they embed?. Physical Chemistry Chemical Physics 24:14, pages 8488-8507.
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Chaofan Li, Siting Hou & Changjian Xie. (2021) Three-dimensional diabatic potential energy surfaces of thiophenol with neural networks. Chinese Journal of Chemical Physics 34:6, pages 825-832.
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Katy L. Chubb, Andrey Yachmenev, Jonathan Tennyson & Sergei N. Yurchenko. (2018) Treating linear molecule HCCH in calculations of rotation-vibration spectra. The Journal of Chemical Physics 149:1.
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Shubhrangshu Pandit, Balázs Hornung & Andrew J. Orr-Ewing. (2016) Direct comparison of 3-centre and 4-centre HBr elimination pathways in methyl-substituted vinyl bromides. Physical Chemistry Chemical Physics 18:40, pages 28353-28364.
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Lifen Guo, Huixian Han, Jianyi Ma & Hua Guo. (2015) Quantum Dynamics of Vinylidene Photodetachment on an Accurate Global Acetylene-Vinylidene Potential Energy Surface. The Journal of Physical Chemistry A 119:31, pages 8488-8496.
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Huixian Han, Anyang Li & Hua Guo. (2014) Toward spectroscopically accurate global ab initio potential energy surface for the acetylene-vinylidene isomerization . The Journal of Chemical Physics 141:24.
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S. Joseph & A. J. C. Varandas. (2010) Accurate MRCI and CC Study of the Most Relevant Stationary Points and Other Topographical Attributes for the Ground-State C 2 H 2 Potential Energy Surface . The Journal of Physical Chemistry A 114:50, pages 13277-13287.
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Stavros C. Farantos, Reinhard Schinke, Hua Guo & Marc Joyeux. (2009) Energy Localization in Molecules, Bifurcation Phenomena, and Their Spectroscopic Signatures: The Global View. Chemical Reviews 109:9, pages 4248-4271.
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Igor N. Kozin, Jonathan Tennyson & Mark M. Law. (2005) Effective computation of matrix elements between polynomial basis functions. Computer Physics Communications 165:1, pages 10-14.
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Igor N. Kozin, Mark M. Law, Jonathan Tennyson & Jeremy M. Hutson. (2004) New vibration–rotation code for tetraatomic molecules exhibiting wide-amplitude motion: WAVR4. Computer Physics Communications 163:2, pages 117-131.
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Dingguo Xu, Hua Guo, Shengli Zou & J.M Bowman. (2003) A scaled ab initio potential energy surface for acetylene and vinylidene. Chemical Physics Letters 377:5-6, pages 582-588.
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Shengli Zou, Joel M. Bowman & Alex Brown. (2003) Full-dimensionality quantum calculations of acetylene–vinylidene isomerization. The Journal of Chemical Physics 118:22, pages 10012-10023.
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Rita Prosmiti & Stavros C. Farantos. (2003) Periodic orbits and bifurcation diagrams of acetylene/vinylidene revisited. The Journal of Chemical Physics 118:18, pages 8275-8280.
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Shengli Zou & Joel M Bowman. (2003) A new ab initio potential energy surface describing acetylene/vinylidene isomerization. Chemical Physics Letters 368:3-4, pages 421-424.
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Shengli Zou & Joel M. Bowman. (2002) Full dimensionality quantum calculations of acetylene/vinylidene isomerization. The Journal of Chemical Physics 117:12, pages 5507-5510.
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Shengli Zou & Joel M. Bowman. (2002) Reduced dimensionality quantum calculations of acetylene↔vinylidene isomerization. The Journal of Chemical Physics 116:15, pages 6667-6673.
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Robin L. Hayes, Eyal Fattal, Niranjan Govind & Emily A. Carter. (2001) Long Live Vinylidene! A New View of the H 2 CC:  → HC⋮CH Rearrangement from ab Initio Molecular Dynamics . Journal of the American Chemical Society 123:4, pages 641-657.
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P. van Ede van der Pals & P. Gaspard. (1999) Vibrational time recurrences in a model of acetylene C212H2. The Journal of Chemical Physics 110:12, pages 5619-5633.
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. 1999. Advances in Chemical Physics. Advances in Chemical Physics 253 330 .
Timothy C. Germann & William H. Miller. (1998) Quantum mechanical calculation of resonance tunneling in acetylene isomerization via the vinylidene intermediate. The Journal of Chemical Physics 109:1, pages 94-101.
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Keiran C. Thompson, Meredith J. T. Jordan & Michael A. Collins. (1998) Molecular potential energy surfaces by interpolation in Cartesian coordinates. The Journal of Chemical Physics 108:2, pages 564-578.
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D. C. PapageorgopoulosQ. GeS. NimmoD. A. King. (1997) Thermal Conversion of Chemisorbed Acetylene to Vinylidene and Hydrogenation to Ethylidyne on Rh{111}:  A Laser Induced Desorption Study. The Journal of Physical Chemistry B 101:11, pages 1999-2005.
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Anne B. McCoy & Edwin L. SibertIIIIII. (1996) The bending dynamics of acetylene. The Journal of Chemical Physics 105:2, pages 459-468.
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Darin C. Burleigh, Anne B. McCoy & Edwin L. SibertIIIIII. (1996) An accurate quartic force field for formaldehyde. The Journal of Chemical Physics 104:2, pages 480-487.
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Matjaž Kaluža & James T. Muckerman. (1995) Mode-selective infrared excitation of linear acetylene. The Journal of Chemical Physics 102:10, pages 3897-3910.
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M. R�rat, D. Liotard & J. M. Robine. (1994) Topological complexity of potential surfaces and application to C2H2 molecule. Theoretica Chimica Acta 88:4, pages 285-298.
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Ph. Halvick, D. Liotard & J.C. Rayez. (1993) A theoretical study of acetylene: toward the complete characterization of the singlet ground state potential energy surface. Chemical Physics 177:1, pages 69-78.
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Edwin L. SibertIIIIII & Rudolph C. Mayrhofer. (1993) Highly excited vibrational states of acetylene: A variational calculation. The Journal of Chemical Physics 99:2, pages 937-944.
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Joseph A. Bentley, Robert E. Wyatt, Michel Menou & Claude Leforestier. (1992) A finite basis-discrete variable representation calculation of vibrational levels of planar acetylene. The Journal of Chemical Physics 97:6, pages 4255-4263.
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Anne B. McCoy & Edwin L. SibertIIIIII. (1991) Perturbative calculations of vibrational ( J =0) energy levels of linear molecules in normal coordinate representations . The Journal of Chemical Physics 95:5, pages 3476-3487.
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Margarita Alberti, Ramón Sayós, Albert Solé & Antonio Aguilar. (1991) B( 2 P)+ H 2 O (X 1 A 1 ): a quasi-classical 3D trajectory calculation . J. Chem. Soc., Faraday Trans. 87:8, pages 1057-1068.
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DeLin Shen & H. O. Pritchard. (1991) On the dynamics of free-radical disproportionation reactions. Theoretica Chimica Acta 78:4, pages 241-246.
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T.A. Holme & R.D. Levine. (1989) Theoretical and computational studies of highly vibrationally excited acetylene. Chemical Physics 131:2-3, pages 169-190.
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A. Marks, J.N. Murrell & J.B. Pedley. (1987) The torsional barrier for the HCCH group. Chemical Physics Letters 134:1, pages 12-16.
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S. Carter. (1986) Analytical potential energy functions of triatomic and tetra-atomic molecules. Computer Physics Reports 3:4, pages 211-271.
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Jack A. Kaye & Darrell F. Strobel. (1983) Formation and photochemistry of Methylamine in Jupiter's atmosphere. Icarus 55:3, pages 399-419.
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Stefano Polezzo, Mario Raimondi & Massimo Simonetta. (1983) An ab initio calculation of the dissociation C2H2(1?+) ? C2H(2?+) + H(2S). Theoretica Chimica Acta 62:5, pages 477-481.
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Per E. M. Siegbahn. (1981) Large scale contracted MC–CI calculations on acetylene and its dissociation into two CH(2Π) radicals. The Journal of Chemical Physics 75:5, pages 2314-2320.
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S.C. Farantos & J.N. Murrell. (1981) On the transition from quasiperiodic to stochastic classical motion on real polyatomic potential energy surfaces. Chemical Physics 55:2, pages 205-214.
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M. Raimondi, M. Simonetta & J. Gerratt. (1981) Theoretical study of the formation of acetylene from two CH fragments. Chemical Physics Letters 77:1, pages 12-18.
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