{"id":493,"date":"2016-04-04T14:07:32","date_gmt":"2016-04-04T18:07:32","guid":{"rendered":"https:\/\/scholarblogs.emory.edu\/bowman\/?page_id=493"},"modified":"2023-07-28T13:02:51","modified_gmt":"2023-07-28T17:02:51","slug":"potential-energy-surfaces","status":"publish","type":"page","link":"https:\/\/scholarblogs.emory.edu\/bowman\/potential-energy-surfaces\/","title":{"rendered":"Published Potential Energy Surfaces and the QM-22 Datasets"},"content":{"rendered":"<p><strong>Available Data sets &#8211; <\/strong>those with links after the name can be downloaded as zip files. The citations for datasets are given.\u00a0 Detaills of the dataset can be found there.<\/p>\n<p><strong>Format<\/strong><\/p>\n<p>Number of atoms<\/p>\n<p>Energy (hartree)<\/p>\n<p>Atom label and cartesian coords (angstrom) gradient components if included\u00a0 (hartree\/bohr)<\/p>\n<p><strong><em>Ethanol<\/em><\/strong><\/p>\n<p>&#8220;Permutationally invariant polynomial regression for energies and gradients using backward differentiation achieves orders of magnitude speed-up while keeping high precision compared to other machine learning methods&#8221;, Houston et al. J. Chem. Phys.\u00a0<b>156<\/b>, 044120 (2022)<\/p>\n<p><a href=\"https:\/\/scholarblogs.emory.edu\/bowman\/files\/2021\/11\/Ethanol_DMC-Cert_data.xyz_.zip\">Ethanol_DMC Cert_data.xyz<\/a><\/p>\n<p>===================================================================<\/p>\n<p><strong><em>Malonaldehyde<\/em><\/strong><\/p>\n<p>CCSD(T)\/CBS energies<\/p>\n<p><span dir=\"ltr\" role=\"presentation\">&#8220;Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface&#8221;, Wang et al., J. Chem. Phys.<\/span> <span dir=\"ltr\" role=\"presentation\">128<\/span><span dir=\"ltr\" role=\"presentation\">, 224314 (2008)<\/span><\/p>\n<p><a href=\"https:\/\/scholarblogs.emory.edu\/bowman\/files\/2022\/04\/malonaldehyde.zip\">malonaldehyde<\/a><\/p>\n<p>==================================================================<\/p>\n<p><strong><em>Acetaldehyde<\/em><em> (singlet)<\/em><\/strong><\/p>\n<p>CCSD(T) and MRCI energies<\/p>\n<div>&#8220;Quasiclassical trajectory calculations of the dissociation dynamics of CH3CHO at high energy yield many products&#8221;, Han, et al., J. Phys. Chem. Lett. 2, 1715 (2011).<\/div>\n<div><\/div>\n<div>&#8220;Photodissociation of CH3CHO at 248 nm: identification of the channels of roaming, triple fragmentation and the transition state&#8221;, Han, et al., Phys. Chem. Chem. Phys. 19, 18628 (2017).<\/div>\n<p><a href=\"https:\/\/scholarblogs.emory.edu\/bowman\/files\/2022\/04\/CH3CHO.zip\">CH3CHO<\/a><\/p>\n<p>==================================================================<\/p>\n<p><strong><em>Acetaldehyde<\/em><em> (triplet)<\/em><\/strong><\/p>\n<p>CCSD(T)<\/p>\n<div><span dir=\"ltr\" role=\"presentation\">&#8220;Intersystem crossing and dynamics in O<sup>(3<\/sup>P)+C<sub>2<\/sub>H<sub>4<\/sub> multichannel reaction: Experiment validates theory&#8221;, Fu, et al.<\/span><span dir=\"ltr\" role=\"presentation\">, Proc. Nat. Acad. Sci.<\/span> <span dir=\"ltr\" role=\"presentation\">109<\/span><span dir=\"ltr\" role=\"presentation\">, 9733 <\/span><span dir=\"ltr\" role=\"presentation\">(2012)<\/span>.<\/div>\n<div><\/div>\n<div><a href=\"https:\/\/scholarblogs.emory.edu\/bowman\/files\/2022\/04\/O3PC2H4.zip\">O(3P)C2H4<\/a><\/div>\n<p>===================================================================<\/p>\n<p><strong><em>Acetylacetone<\/em><\/strong><\/p>\n<p><em>MP2 energies and gradient and limited LCCSD(T) energies.\u00a0 MP2 data from several sources<\/em><\/p>\n<p><em>&#8220;Reactive dynamics and spectroscopy of hydrogen transfer from neural network-based reactive potential energy surfaces&#8221; <\/em>Silvan K\u00e4ser, Oliver T Unke and Markus Meuwly,\u00a0<a class=\"focus-issue-title wd-jnl-art-focus\" href=\"https:\/\/iopscience.iop.org\/journal\/1367-2630\/page\/Focus-on-Machine-Learning-Across-Physics\">\u00a0<\/a><em>New J. Phys.<\/em> 2020 22,\u00a0055002<\/p>\n<p>Data can be found on on Zenodo (<a href=\"https:\/\/zenodo.org\/record\/3629239#.YIHL3ZNKhQM\">https:\/\/zenodo.org\/record\/3629239#.YIHL3ZNKhQM<\/a>).<\/p>\n<p>Expanded MP2 data and limited LCCSD(T) data used for Delta-ML PES<\/p>\n<p class=\"p1\">&#8220;<em>Full-dimensional potential energy surface for acetylacetone and tunneling splittings<\/em>&#8220;, Qu et al. \u00a0Phys. Chem. Chem. Phys. 2021, 23, 7758<\/p>\n<p class=\"p1\"><em>&#8220;Breaking the CCSD(T) Barrier for Machine Learned Potentials of Large Molecules: The Case of 15-atom Acetylacetone&#8221;<\/em> Chen Qu,<span class=\"s1\">\u00a0<\/span>Paul L. Houston,<span class=\"s1\">\u00a0<\/span>Riccardo Conte<span class=\"s1\">, <\/span>Apurba Nandi,<span class=\"s1\">\u00a0<\/span>and Joel M.Bowman, arXiv:2103.12333v1 [physics.chem-ph] 23 Mar 2021<\/p>\n<p><a href=\"https:\/\/scholarblogs.emory.edu\/bowman\/files\/2021\/04\/AcAc_MP2_5511.xyz_-1.zip\">AcAc_MP2_5511.xyz<\/a><\/p>\n<p><a href=\"https:\/\/scholarblogs.emory.edu\/bowman\/files\/2021\/04\/AcAc_CC-MP2_2151.xyz_.zip\">AcAc_CC-MP2_2151.xyz<\/a><\/p>\n<p>Notes:\u00a0 On the second line of <a href=\"https:\/\/scholarblogs.emory.edu\/bowman\/files\/2021\/04\/AcAc_CC-MP2_2151.xyz_.zip\">AcAc_CC-MP2<\/a> each configuration, the first value is the difference between LCCSD(T) and MP2 energies (both energies are referenced to their corresponding global minimum), in hartree. The second value is the MP2 energy relative to the global minimum, in hartree. The gradients are just MP2 ones, and they are NOT computed at LCCSD(T) level<\/p>\n<p>===================================================================<\/p>\n<p><strong><em>Methane<\/em> <\/strong><\/p>\n<p><em>Dataset (B3LYP energies and gradients) <\/em><em>from &#8220;<\/em>Using Gradients in Permutationally Invariant Polynomial Potential Fitting: A Demonstration for CH<sub><span class=\"s1\">4 <\/span><\/sub>Using as Few as 100 Configurations&#8221;, Nandi et al.\u00a0 J. Chem. Theory Comput. 2019, 15, 2826\u22122835<\/p>\n<p><strong><a href=\"https:\/\/scholarblogs.emory.edu\/bowman\/files\/2021\/04\/ch4_b3lyp_9000.xyz_.zip\">ch4_b3lyp_9000.xyz<\/a><\/strong><\/p>\n<p>===================================================================<\/p>\n<p><strong><em>syn-CH<sub>3<\/sub>CHOO<\/em><\/strong><\/p>\n<p><em>Dataset <\/em><em>from &#8220;<\/em>Unimolecular dissociation dynamics of vibrationally activated CH<span class=\"s1\">3<\/span>CHOO Criegee intermediates to OH radical products&#8221;, Kidwell et al, Nat. Chem. <b data-test=\"journal-volume\">8<\/b>, 509\u2013514 (<span data-test=\"article-publication-year\">2016<\/span>)<\/p>\n<p><a href=\"https:\/\/scholarblogs.emory.edu\/bowman\/files\/2022\/04\/syn-CH3CHOO.zip\">syn-CH3CHOO<\/a><\/p>\n<p>===================================================================<\/p>\n<p><strong><em>Glycine<\/em><\/strong><\/p>\n<p><em>Dataset (B3LYP energies and gradients) <\/em><em>from &#8220;F<span class=\"TextRun SCXW197692501 BCX2\" lang=\"EN-US\" xml:lang=\"EN-US\" data-contrast=\"auto\"><span class=\"NormalTextRun SCXW197692501 BCX2\">ull-dimensional, ab initio potential energy surface for glycine with characterization of stationary points and zero-point energy calculations by means of diffusion Monte Carlo and semiclassical dynamics<\/span><\/span>&#8220;, Conte et al.,\u00a0 J. Chem. Phys. 153, 244301 (2020)<\/em><\/p>\n<p><strong><a href=\"https:\/\/scholarblogs.emory.edu\/bowman\/files\/2021\/03\/Gly70099.zip\">Gly_70099<\/a><\/strong><\/p>\n<p>====================================================================<\/p>\n<p><strong><em>Troplone<\/em>\u00a0<\/strong><\/p>\n<p><em>Dataset (energies and gradients) from &#8220;Permutationally Invariant Polynomial Potential Energy Surfaces for Tropolone and H atom Tunneling Dynamics&#8221;,Houston et al, J. Chem. Phys. <\/em>153<em> 024107 (2020).<\/em><\/p>\n<p><strong style=\"font-size: revert\"><a href=\"https:\/\/scholarblogs.emory.edu\/bowman\/files\/2020\/04\/tropo_6768.zip\"><br \/>\ntropo_6768<\/a><\/strong><strong><a href=\"https:\/\/scholarblogs.emory.edu\/bowman\/potential-energy-surfaces\/readme-2\/\" rel=\"attachment wp-att-928\">readme<\/a><\/strong><\/p>\n<p>=================================================================<\/p>\n<p><em><strong>N-methylacetamide<\/strong><\/em><\/p>\n<p class=\"p1\">Dataset (energy and gradients) from <em>&#8220;Full and fragmented permutationally invariant polynomial potential energy surfaces for transand cis N-methyl acetamide and isomerization saddle points&#8221;, <\/em> Nandi et al, <em>J. Chem. Phys. <\/em>151, 084306 <em>(2019).<\/em><\/p>\n<p><strong><a href=\"https:\/\/scholarblogs.emory.edu\/bowman\/files\/2021\/04\/NMA_6607.zip\">NMA_6607<\/a><\/strong><\/p>\n<p>====================================================================<\/p>\n<p><em><strong>H<sub>3<\/sub>O<sup>+<\/sup>, OCHCO<sup>+ <\/sup>H<sub>2<\/sub>CO\/cis-trans HOCO, (HCOOH)<sub>2<\/sub><\/strong><\/em><\/p>\n<p><em>Datasets (energies only) from &#8220;Assessing Gaussian Process Regression and Permutationally Invariant Polynomial Approaches To Represent High-Dimensional Potential Energy Surfaces&#8221; Qu et at. J. Chem.Theory Comput.14, 3381 (2018)<\/em><\/p>\n<p><strong><a href=\"https:\/\/scholarblogs.emory.edu\/bowman\/files\/2018\/06\/readme.zip\">readme<\/a><\/strong><\/p>\n<ol>\n<li>\u00a0H<sub>3<\/sub>O\u00a0<strong><a href=\"https:\/\/scholarblogs.emory.edu\/bowman\/files\/2018\/06\/h3o_32141.zip\">H3O+_32141<\/a><\/strong><\/li>\n<li>OCHCO<sup>+\u00a0<\/sup><strong><a href=\"https:\/\/scholarblogs.emory.edu\/bowman\/files\/2018\/06\/OCHCO_7800.zip\">\u00a0\u00a0<\/a><a href=\"https:\/\/scholarblogs.emory.edu\/bowman\/files\/2018\/06\/OCHCO_7800.zip\">OCHCO+_7800<\/a><\/strong><\/li>\n<li>H<sub>2<\/sub>CO\/cis-trans HOCO\u00a0<strong><a href=\"https:\/\/scholarblogs.emory.edu\/bowman\/files\/2018\/06\/H2CO_-34750.zip\">H2CO_ 34750<\/a><\/strong><\/li>\n<li>(HCOOH)<sub>2 <\/sub><strong><a href=\"https:\/\/scholarblogs.emory.edu\/bowman\/files\/2018\/06\/FAD_-13475.zip\">FAD_ 13475<\/a><\/strong><\/li>\n<\/ol>\n<p>_______________________END OF DATASETS_________________<\/p>\n<p><strong>Spectroscopic Potentials<\/strong><\/p>\n<p>Two-component,\u00a0<em>ab initio<\/em>\u00a0potential energy surface for CO<sub>2<\/sub>-H<sub>2<\/sub>O, extension to the hydrate clathrate, CO<sub>2<\/sub>&#8211;(H<sub>2<\/sub>O)<sub>20<\/sub>, and VSCF\/VCI vibrational analyses of both, Q. Wang and J. M. Bowman, J. Chem. Phys.\u00a0<strong>147<\/strong>, 161714 (2017). 10.1063\/1.4994543<\/p>\n<p>High-Level Quantum Calculations of the IR Spectra of the Eigen, Zundel, and Ring Isomers of H<sup>+<\/sup>(H<sub>2<\/sub>O)<sub>4<\/sub>\u00a0Find a Single Match to Experiment, Q. Yu and J. M. Bowman, J. Am. Chem. Soc.\u00a0<strong>139<\/strong>, 10984-10987 (2017). 10.1021\/jacs.7b05459<\/p>\n<p>Ab Initio Potential for H<sub>3<\/sub>O<sup>+\u00a0<\/sup>\u2192\u00a0H<sup>+<\/sup>\u00a0+ H<sub>2<\/sub>O: A Step to a Many-Body Representation of the Hydrated Proton?, Q. Yu and J. M. Bowman, J. Chem. Theory Comput.\u00a0<strong>12<\/strong>, 5284-5292 (2016). 10.1021\/acs.jctc.6b00765<\/p>\n<p>An ab initio potential energy surface for the formic acid dimer: zero-point energy, selected anharmonic fundamental energies, and ground-state tunneling splitting calculated in relaxed 1-4-mode subspaces, C. Qu and J. M. Bowman, Phys. Chem. Chem. Phys., 18, 24835-24840 (2016). 10.1039\/C6CP03073D<\/p>\n<p>Pruning the Hamiltonian Matrix in MULTIMODE: Test for C<sub>2<\/sub>H<sub>4<\/sub> and Application to CH<sub>3<\/sub>NO<sub>2<\/sub> Using a New Ab Initio Potential Energy Surface, X. H. Wang, S. Carter, and J. M. Bowman, J. Phys. Chem. A 119, 11632-11640 (2015). DOI:\u00a0 10.1021\/acs.jpca.5b09816<\/p>\n<p>Structure, Anharmonic Vibrational Frequencies, and Intensities of NNHNN<sup>+<\/sup>, Q. Yu, J. M. Bowman, R. C. Fortenberry, J. S. Mancini, T. J. Lee, T. D. Crawford, W. Klemperer, and J. S. Francisco, J. Phys. Chem. A 119, 11623-11631 (2015). DOI: 10.1021\/acs.jpca.5b09682<\/p>\n<p>Communication: Spectroscopic Consequences of Proton Delocalization in OCHCO<sup>+<\/sup>, R. C. Fortenberry, Q. Yu, J. S. Mancini, J. M. Bowman, T. J. Lee, T. D. Crawford, W. F. Klemperer, and J. S. Francisco, J. Chem. Phys. 143, 071102 (2015). DOI: 10.1063\/1.4929345<\/p>\n<p>Infrared identification of the Criegee intermediates syn- and anti-CH<sub>3<\/sub>CHOO, and their distinct conformation-dependent reactivity, H.-Y. Lin, Y.-H. Huang, X. Wang, J. M. Bowman, Y. Nishimura, H. A. Witek, and Y.-P. Lee, Nat. Commun. 6, 7012 (2015). DOI: 10.1038\/ncomms8012<\/p>\n<p>MULTIMODE calculations of the infrared spectra of H<sub>7<\/sub><sup>+<\/sup> and D<sub>7<\/sub><sup>+<\/sup> using ab initio potential energy and dipole moment surfaces, C. Qu, R. Prosmiti, and J. Bowman, in Thom H. Dunning, Jr., edited by A. K. Wilson, K. A. Peterson, and D. E. Woon (Springer Berlin Heidelberg, 2015), Vol. 10, pp. 141-147. DOI: 10.1007\/978-3-662-47051-0_13.<\/p>\n<p>Bend Excitation Is Predicted to Greatly Accelerate Isomerization of trans-Hydroxymethylene to Formaldehyde in the Deep Tunneling Region, Y. Wang and J. M. Bowman. J. Phys. Chem. Lett. 6, 124-128 (2015). DOI: 10.1021\/jz5022944.<\/p>\n<p>Ab initio computational spectroscopy and vibrational dynamics of polyatomic molecules: Applications to <em>syn<\/em> and <em>anti<\/em>-CH<sub>3<\/sub>CHOO and NO<sub>3<\/sub>, J. M. Bowman, X. Wang, and Z. Homayoon, J. Mol. Spectrosc. <strong>311<\/strong>, 2-11 (2015). DOI: 10.1016\/j.jms.2014.12.012<\/p>\n<p>Isolating the spectral signature of H<sub>3<\/sub>O<sup>+<\/sup> in the smallest droplet of dissociated HCl acid, J. S. Mancini and J. M. Bowman, Phys. Chem. Chem. Phys. <strong>17<\/strong>, 6222-6226 (2015). DOI: 10.1039\/C4CP05685J.<\/p>\n<p><strong>Reactive Potentials<\/strong><\/p>\n<p>A new (multi-reference configuration interaction) potential energy surface for H<sub>2<\/sub>CO and preliminary studies of roaming, X. Wang, J. M. Bowman, and P. L. Houston, Philos Trans A Math Phys. Eng. Sci.\u00a0<strong>375<\/strong>, 2092 (2017).\u00a0 DOI: 10.1098\/rsta.2016.0194<\/p>\n<p>Energy Disposal and Thermal Rate Constants for the OH+ HBr and OH+ DBr Reactions: Quasiclassical Trajectory Calculations on an Accurate Potential Energy Surface, A. G. S. de Oliveira-`Filho, F. R. Ornellas, and J. M. Bowman, J. Phys. Chem. A, <strong>118<\/strong>, 12080-12088 (2014). DOI: 10.1021\/jp509430p<\/p>\n<p>Reaction Dynamics of Methane with F, O, Cl, and Br on ab Initio Potential Energy Surfaces, G. Czako and J. M. Bowman, J Phys Chem A 118, 2839-2864 (2014). DOI:\u00a0 10.1021\/Jp500085h.<\/p>\n<p>A Global Potential Energy Surface Describing the N(<sub>2<\/sub>D) + H<sub>2<\/sub>O Reaction and a Quasiclassical Trajectory Study of the Reaction to NH + OH, Z. Homayoon and J. M. Bowman, J. Phys. Chem. A <strong>118<\/strong>, 545-553 (2014). DOI: 10.1021\/jp410935k<\/p>\n<p>Full- dimensional, <em>ab initio <\/em>potential energy surface surface for CH3OH\u2192CH3 +OH, Qu and J.M. Bowman, Mol. Phys. <strong>111<\/strong>, 1964 \u2013 1971 (2013). DOI: 10.1080\/00268976.2013.765609<\/p>\n<p>Zero-point Energy is Needed in Molecular Dynamics Calculations to Access the Saddle Point for H+HCN \u2192 H<sub>2<\/sub>CN* and cis\/trans-HCNH* on a New Potential Energy Surface, X. Wang and J. M. Bowman, J. Chem. Theory Comput. <strong>9<\/strong>, 901-908 (2013). DOI: 10.1021\/ct301022q<\/p>\n<p>Mode Selectivity for a \u201cCentral\u201d Barrier Reaction: Eight-Dimensional Quantum Studies of the O(<sup>3<\/sup>P) + CH<sub>4<\/sub> \u2192 OH + CH<sub>3<\/sub> Reaction on an Ab Initio Potential Energy Surface, R. Liu, M. Yang, k\u00f3, J. M. Bowman, J. Li, and H. Guo, J. Phys. Chem. Lett. <strong>3<\/strong>, 3776\u22123780. (2012). DOI: 10.1021\/jz301735m<\/p>\n<p>Intersystem crossing and dynamics in O(<sup>3<\/sup>P)+C<sub>2<\/sub>H<sub>4<\/sub> multichannel reaction: Experiment validates theory, B. Fu, Y.-C. Han, J. M. Bowman, L. Angelucci, N. Balucani, F. Leonori, and P. Casavecchia, Proc. Natl. Acad. Soc. U.S.A., <strong>109<\/strong>, 9733-9738 (2012). DOI: 10.1073\/pnas.1202672109<\/p>\n<p>Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Cl(<sup>2<\/sup>P, <sup>2<\/sup>P<sub>3\/2<\/sub>) + CH<sub>4<\/sub> \u2192 HCl + CH<sub>3<\/sub> and H + CH<sub>3<\/sub>Cl reactions, G. Czak\u00f3 and J. M. Bowman, J. Chem. Phys. <strong>136<\/strong>, 044307 (2012). DOI: 10.1063\/1.3679014 (<em>18 pages)<\/em><\/p>\n<p>Dynamics of the Reaction of Methane with Chlorine Atom on an Accurate Potential Energy Surface, G. Czak\u00f3 and J. M. Bowman, Science <strong>334<\/strong>, 343-346 (2011). DOI: 10.1126\/science.1208514<\/p>\n<p>An <em>ab initio<\/em> spin-orbit-corrected potential energy surface and dynamics for the F + CH<sub>4<\/sub> and F + CHD<sub>3<\/sub> reactions, G. Czak\u00f3 and J. M. Bowman, Phys. Chem. Chem. Phys. <strong>13<\/strong>, 8306-8312 (2011). DOI: 10.1039\/C0CP02456B<\/p>\n<p>Global potential energy surfaces for O(<sup>3<\/sup>P)+H<sub>2<\/sub>O(<sup>1<\/sup>A<sub>1<\/sub>) collisions, F. Conforti, M. Braunstein, B. J. Braams, and J. M. Bowman J. Chem. Phys. <strong>133<\/strong>, 164312 (2010); DOI:10.1063\/1.3475564 (<em>10 pages<\/em>)<\/p>\n<p>Roaming Pathway Leading to Unexpected Water + Vinyl Products in C<sub>2<\/sub>H<sub>4<\/sub>OH Dissociation, E. Kamarchik, L. Koziol, H. Reisler, J. M. Bowman, and A. I. Krylov, J. Phys. Chem. Lett. <strong>1<\/strong>, 3058-3065 (2010). DOI: 10.1021\/jz1011884<\/p>\n<p>Quasiclassical trajectory calculations of correlated product distributions for the F+CHD<sub>3 <\/sub><sup>(<\/sup><em>v<\/em><sub>1<\/sub>=0,1) reactions using an <em>ab initio<\/em> potential energy surface, G. Czak\u00f3 and J. M. Bowman, J. Chem. Phys. <strong>131<\/strong>, 244302 (2009). DOI:\u00a010.1063\/1.3276633 (<em>18 pages<\/em>)<\/p>\n<p>Full-dimensional <em>ab initio<\/em> potential energy surface and vibrational configuration interaction calculations for vinyl. A. R. Sharma, B. J. Braams, S. Carter, B. C. Shepler, and J. M. Bowman, J. Chem. Phys. <strong>130<\/strong>, 174301 (2009). DOI: <u>1063\/1.3120607<\/u> (<em>9 pages<\/em>)<\/p>\n<p>Quasiclassical trajectory calculations of the HO<sub>2 <\/sub>+ NO reaction on a global Potential Energy Surface, C. Chen, B. C. Shepler, J. M. Bowman, Phys. Chem. Chem. Phys. <strong>11<\/strong>, 4722\u20134727 (2009). DOI:\u00a01039\/B823031E<\/p>\n<p>Accurate <em>ab initio<\/em> potential energy surface, dynamics, and thermochemistry of the F + CH<sub>4<\/sub> \u00ae HF + CH<sub>3<\/sub> reaction, G. Czak\u00f3, B. C. Shepler, B. J. Braams, and J. M. Bowman, J. Chem. Phys. <strong>130<\/strong>, 084301 (2009). DOI: <u>10.1063\/1.3068528<\/u> (<em>19 pages<\/em>)<\/p>\n<p>&#8220;Roaming&#8221; dynamics in CH<sub>3<\/sub>CHO photodissociation revealed on a global potential energy surface, B. C. Shepler, B. J. Braams, and J. M. Bowman, J. Phys. Chem. A <strong>112<\/strong>, 9344-9351 (2008)<\/p>\n<p>Quasiclassical trajectory study of the reaction H + CH<sub>4<\/sub>(<em>u<\/em><sub>3<\/sub>=0,1) \u00ae CH<sub>3<\/sub> + H<sub>2<\/sub> using a new <em>ab initio<\/em> potential energy surface, Z. Xie, J. M. Bowman, and X. Zhang, J. Chem. Phys. <strong>125<\/strong>, 133120 (2006)<\/p>\n<p>The calculated infrared spectrum of Cl<sup>&#8211;<\/sup>H<sub>2<\/sub>O using a new full dimensional <em>ab initio<\/em> potential surface and dipole moment surface, J. L. Rheinecker and J. M. Bowman, J. Chem. Phys. <strong>125<\/strong>, 133206 (2006).<\/p>\n<p>An <em>ab initio<\/em>-based Global Potential Energy Surface describing CH<sub>5<\/sub><sup>+<\/sup> \u00ae CH<sub>3<\/sub><sup>+<\/sup>+ H<sub>2<\/sub>, Z. Jin, B. Braams, and J. M. Bowman, J. Phys. Chem. <strong>A 110<\/strong>, 1569-1574 (2006)<\/p>\n<p><em>Ab initio<\/em> Global Potential Energy Surface for H<sub>5<\/sub><sup>+<\/sup> \u00ae H<sub>3<\/sub><sup>+<\/sup> + H<sub>2<\/sub>, Z. Xie, B. J. Braams, and M. Bowman J. Chem. Phys. <strong>122<\/strong>, 224307 (2005).<\/p>\n<p><em>Ab initio<\/em> potential energy and dipole moment surfaces for H<sub>5<\/sub>O<sub>2<\/sub><sup>+<\/sup>, X. Huang, J. Braams, and J. M. Bowman, J. Chem. Phys. <strong>122<\/strong>, 044308 (2005).<\/p>\n<p>Construction of a global potential energy surface from novel <em>ab initio<\/em> molecular dynamics for the O(<sup>3<\/sup>P) + C<sub>3<\/sub>H<sub>3<\/sub> reaction, S. C. Park, B. J. Braams, and J. M. Bowman, J. Theor. Comput. Chem. <strong>4<\/strong>, 163-173 (2005).<\/p>\n<p>Experimental and theoretical study of the infrared spectra of BrHI<sup>&#8211;<\/sup> and BrDI<sup>&#8211;<\/sup>, M. J. Nee, A. D. Osterwalder, D. M. Neumark, C. Kaposta, C. C. Uhalte, T. Xie, A. L. Kaledin, J. M. Bowman, S. Carter, and K. R. Asmis, J. Chem. Phys. <strong>121<\/strong>, 75297268 (2004)<\/p>\n<p><strong>Non-covalent Interaction Potentials<\/strong><\/p>\n<p>Five ab initio potential energy and dipole moment surfaces for hydrated NaCl and NaF. I. Two-body interactions, Y. Wang, J. M. Bowman, and E. Kamarchik, J. Chem. Phys. 144, 114311 (2016). 10.1063\/1.4943580<\/p>\n<p>Trajectory and Model Studies of Collisions of Highly Excited Methane with Water Using an ab initio Potential, R. Conte, P. L. Houston, and J. M. Bowman, J. Phys. Chem. 119, 12304-12317 (2015). DOI: 10.1021\/acs.jpca.5b06595<\/p>\n<p>Full-dimensional, High-level ab initio Potential Energy Surfaces for H<sub>2<\/sub>(H<sub>2<\/sub>O) and H<sub>2<\/sub>(H<sub>2<\/sub>O)<sub>2<\/sub> with Application to Hydrogen Clathrate Hydrates, Z. Homayoon, R. Conte, C. Qu, and J. M. Bowman, J. Chem. Phys. 143, 084302 (2015). DOI: 10.1063\/1.4929338<\/p>\n<p>Quantum dynamics of CO-H2 in full dimensionality, B. Yang, P. Zhang, X. Wang, P. C. Stancil, J. M. Bowman, N. Balakrishnan, and R. C. Forrey, Nat. Commun. 6, 6629 (2015).<br \/>\nPermutationally Invariant Fitting of Many-Body, Non-covalent Interactions with Application to Three-Body Methane\u2013Water\u2013Water, R. Conte, C. Qu, and J. M. Bowman, J. Chem. Theory Comput. 11, 1631-1638 (2015). DOI: 10.1021\/acs.jctc.5b00091<\/p>\n<p>\u201cPlug and play\u2019\u2019 full-dimensional ab initio potential energy and dipole moment surfaces and anharmonic vibrational analysis for CH<sub>4<\/sub>\u2013H<sub>2<\/sub>O, C. Qu, R. Conte, P. L. Houston, and J. M. Bowman, Phys. Chem. Chem. Phys. 17, 8172-8181 (2015). DOI: 10.1039\/c4cp05913a<\/p>\n<p>A New Many-Body Potential Energy Surface for HCl Clusters and Its Application to Anharmonic Spectroscopy and Vibration\u2013Vibration Energy Transfer in the HCl Trimer, J. S. Mancini and J. M. Bowman, J Phys. Chem. A <em><strong>18<\/strong><\/em>, 7367\u20137374 (2014). DOI: 1021\/jp412264t.<\/p>\n<p>Communication: A benchmark-quality, full-dimensional ab initio potential energy surface for Ar-HOCO, R. Conte, P. L. Houston, and J. M. Bowman, J Chem Phys 140 151101 (2014). DOI: 10.1063\/1.4871371<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Available Data sets &#8211; those with links after the name can be downloaded as zip files. The citations for datasets are given.\u00a0 Detaills of the dataset can be found there. Format Number of atoms Energy (hartree) Atom label and cartesian &hellip; <a href=\"https:\/\/scholarblogs.emory.edu\/bowman\/potential-energy-surfaces\/\">Continue reading <span class=\"meta-nav\">&rarr;<\/span><\/a><\/p>\n","protected":false},"author":2840,"featured_media":0,"parent":0,"menu_order":27,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-493","page","type-page","status-publish","hentry"],"jetpack_sharing_enabled":true,"_links":{"self":[{"href":"https:\/\/scholarblogs.emory.edu\/bowman\/wp-json\/wp\/v2\/pages\/493","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/scholarblogs.emory.edu\/bowman\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/scholarblogs.emory.edu\/bowman\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/scholarblogs.emory.edu\/bowman\/wp-json\/wp\/v2\/users\/2840"}],"replies":[{"embeddable":true,"href":"https:\/\/scholarblogs.emory.edu\/bowman\/wp-json\/wp\/v2\/comments?post=493"}],"version-history":[{"count":48,"href":"https:\/\/scholarblogs.emory.edu\/bowman\/wp-json\/wp\/v2\/pages\/493\/revisions"}],"predecessor-version":[{"id":1218,"href":"https:\/\/scholarblogs.emory.edu\/bowman\/wp-json\/wp\/v2\/pages\/493\/revisions\/1218"}],"wp:attachment":[{"href":"https:\/\/scholarblogs.emory.edu\/bowman\/wp-json\/wp\/v2\/media?parent=493"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}