Dawes Research Group
Publications
2018
AJ Barclay, ARW McKellar, N Moazzen-Ahmadi, Richard Dawes, Xiao-Gang Wang, Tucker Carrington Jr, Infrared spectrum and intermolecular potential energy surface of the CO-O2 dimer, Physical Chemistry Chemical Physics, 2018.
Hubert Cybulski, Christian Henriksen, Richard Dawes, Xiao-Gang Wang, Neha Bora, Gustavo Avila, Tucker Carrington, Berta Fernández, Ab initio study of the CO-N2 complex: a new highly accurate intermolecular potential energy surface and rovibrational spectrum, Physical Chemistry Chemical Physics, 2018.
Kyle M Walker, Francois Lique, Richard Dawes, Fine and hyperfine collisional excitation of C6H by He, Monthly Notices of the Royal Astronomical Society 473, 1407, 2018.
2017
BOOK SECTION (104 pages)- Richard Dawes and Ernesto Quintas Sánchez, The Construction of Ab Initio Based Potential Energy Surfaces, Reviews in Computational Chemistry, 31, (Wiley, ISBN-10: 1119518024, to appear 2018).
Silver Nyambo, Brandon Uhler, Lloyd Muzangwa, Maxim Ivanov, Bradley K Welch, Richard Dawes, Scott A Reid, Reactive Pathways in the bromobenzene-ammonia dimer cation radical: evidence for a roaming halogen radical, J. Mol. Struct., doi.org/10.1016/j.molstruc.2017.11.122
Andrew Powell, N.S. Dattani, RFK Spada, FBC Machado, H. Lischka, R. Dawes, Investigation of the ozone formation pathway: Comparisons of FCIQMC and fixed node DMC with icMRCI and ucMRCI. J. Chem. Phys. 147, 094306 (2017).
Meng Huang, Terry A. Miller, Neal Kline and Richard Dawes, Studies via Near-IR Cavity Ringdown Spectroscopy and Electronic Structure Calculations of the Products of the Photolysis of Dihalomethane/N2/O2 Mixtures. J. Phys. Chem. A, 121, 98 (2017).
Steve Ndengué, Richard Dawes, Fabien Gatti and Hans-Dieter Meyer, Atom-triatom inelastic scattering with the MultiConfigurational Time Dependent Hartree approach, Chem. Phys. Lett. 668, 42 (2017).
2016
Kyle M. Walker, Francois Lique, Fabien Dumouchel and Richard Dawes, Inelastic rate coefficients for collisions of C6H- with H2 and He. Monthly Notices of the Royal Astronomical Society, DOI: 10.1093/mnras/stw3065
Andrew D. Powell and Richard Dawes, Calculating potential energy curves with fixed-node diffusion Monte Carlo: CO and N2, J. Chem. Phys. 145, 224308 (2016).
Jun Li, Richard Dawes and Hua Guo, An accurate multi-channel multi-reference full-dimensional global potential energy surface for the lowest triplet state of H2O2, Phys. Chem. Chem. Phys. 18, 29825 (2016).
Xiao-gang Wang, Tucker Carrington Jr., and Richard Dawes, Computational study of the rovibrational spectra of (CO2)2 J. Mol. Spec. 330, 179 (2016).
Kyle M. Walker, Fabien Dumouchel, Francois Lique, Richard Dawes, The first potential energy surfaces for the C6H--H2 and C6H--He collisional systems and their corresponding cross-sections. J. Chem. Phys. 145, 024314 (2016).
Geoff Donoghue, Xiao-gang Wang, Richard Dawes and Tucker Carrington Jr., Computational study of the rovibrational spectra of CO2-C2H2 and CO2-C2D2. J. Mol. Spec. 330, 170 (2016).
Steve Ndengué, Richard Dawes and Hua Guo, A new set of potential energy surfaces for HCO: Influence of Renner-Teller coupling on the bound and resonance vibrational states. J. Chem. Phys. 144, 244301 (2016).
Richard Dawes and Steve Ndengué, Single- and multireference electronic structure calculations for constructing potential energy surfaces, Int. Rev. Phys. Chem. 35, 441, (2016).
Steve Ndengué, Richard Dawes, Xiaogang Wang, Tucker Carrington Jr., Zhigang Sun and Hua Guo, Calculated vibrational states of ozone up to dissociation, J. Chem. Phys. 144, 074302 (2016).
Moumita Majumder, Steve Ndengué, Richard Dawes, Automated construction of molecular potential energy surfaces, Molecular Physics, 114, 1 (2016).
Phalgun Lolur, Richard Dawes, Michael Heaven, Theoretical study of vibronic perturbations in Magnesium Carbide, Molecular Physics, 114, 162 (2016).
2015
Hua-Gen Yu, Steve Ndengué, Jun Li, Richard Dawes, Hua Guo, Vibrational levels of the simplest Criegee intermediate (CH2OO) from full-dimensional Lanczos, MCTDH and MULTIMODE calculations, J. Chem. Phys. 143, 084311 (2015).
Steve A. Ndengué, Richard Dawes, Fabien Gatti, Hans-Dieter Meyer, Resonances of HCO computed using an approach based on the multiconfigurational time-dependent Hartree method, J. Phys. Chem. A 119, 12043 (2015).
Silver Nyambo, Cyrus Karshenas, Scott A. Reid, Phalgun Lolur, Richard Dawes, Towards a global model of spin-orbit coupling in the halocarbenes, J. Chem. Phys. 142, 214304 (2015).
Zhigang Sun, Dequan Yu, Wenbo Xie, Jiayi Hou, Richard Dawes, Hua Guo, Kinetic isotope effect of the 16O + 36O2 and 18O + 32O2 isotope exchange reactions: Dominant role of reactive resonances revealed by an accurate time-dependent quantum wavepacket study, J. Chem. Phys. 142, 174312 (2015).
Steve A. Ndengué, Richard Dawes and Fabien Gatti, Rotational Excitations in CO-CO Collisions at Low Temperature: Time Independent and Multiconfigurational Time Dependent Hartree Calculations, J. Phys. Chem. A 119, 7712 (2015).
Jun Li, Bin Jiang, Hongwei Song, Jianyi Ma, Bin Zhao, Richard Dawes and Hua Guo, From ab initio Potential Energy Surfaces to State Resolved Reactivities: The X + H2O ↔ HX + OH (X=F, Cl, and O(3P)) Reactions. J. Phys. Chem. A 119, 4667 (2015).
Wenbo Xie, Lan Liu, Zhigang Sun, Hua Guo, Richard Dawes, State-to-state reaction dynamics of 18O + 32O2 studied by a time-dependent wavepacket method, J. Chem. Phys. 142, 064308 (2015).
Moumita Majumder, Samuel E. Hegger, Richard Dawes, Sergei Manzhos, Xiao-Gang Wang, Tucker Carrington Jr., Jun Li, and Hua Guo, Explicitly-correlated MRCI-F12 potential energy surfaces for methane fit with several permutation invariant schemes and full-dimensional vibrational calculations, Molecular Physics, 113, 1823, (2015).
Richard Dawes, Bin Jiang and Hua Guo, UV absorption spectrum and photodissociation channels of the simplest Criegee intermediate (CH2OO), J. Amer. Chem. Soc. 137, 50 (2015).
Sergei Manzhos, Richard Dawes and Tucker Carrington Jr., Neural Network-based Approaches for Building High Dimensional and Quantum Dynamics-Friendly Potential Energy Surfaces, Int. J. Quantum Chemistry, 115, 1012, (2015).
2014
Yaqin Li, Zhigang Sun, Bin Jiang, Daiqian Xie, Richard Dawes, Hua Guo, Rigorous Quantum Dynamics of O+O2 exchange reactions on an ab initio potential energy surface substantiate the negative temperature dependence of rate coefficients, J. Chem. Phys. 141, 081102 (2014).
Jun Li, Stuart Carter, Joel M. Bowman, Richard Dawes, Daiqian Xie, Hua Guo, High-Level, First-Principles, Full-Dimensional Quantum Calculation of the Ro-vibrational Spectrum of the Simplest Criegee Intermediate (CH2OO), J. Phys. Chem. Lett. 5, 2364 (2014).
Phalgun Lolur, Richard Dawes, 3D Printing of Molecular Potential Energy Surface Models, J. Chem. Ed. 91, 1181 (2014).
Albert F. Wagner, Richard Dawes, Robert E. Continetti, Hua Guo, Theoretical/Experimental Comparison of Deep Tunneling Decay of Quasi-Bound H(D)OCO to H(D)+CO2, J. Chem. Phys. 141, 054304 (2014).
Aimable Kalume, Lisa George, Andrew D. Powell, Richard Dawes and Scott A. Reid, “Photoinduced electron transfer in donor-acceptor complexes of ethylene with molecular and atomic iodine”, J. Phys. Chem. A 118, 6838 (2014).
James Brown, Xiao-Gang Wang, Tucker Carrington, G.S. Grubbs II, Richard Dawes, Computational study of the rovibrational spectrum of CO2-CS2, J. Chem. Phys. 140, 114303 (2014).
Jigar K. Mistry, Richard Dawes, Amitava Choudhury, Michael R. Van De Mark, 5-Mercapto-1,3,4-thiadiazole-2(3H)-thione: Synthesis and Structure of Alkylated Derivatives, J. Het. Chem. 51, 747 (2014).
2013
Richard Dawes, Phalgun Lolur, Anyang Li, Bin Jiang and Hua Guo, An accurate global potential energy surface for the ground state of ozone, J. Chem. Phys. 139, 201103 (2013).
Thangavel Arumagum, Ian Elder, Chariklia Sotiriou-Leventis, Richard Dawes and Nicholas Leventis, Breaking aggregation and driving the keto-to-gem-diol Equilibrium of the N,N´-Dimethyl-2,6-diaza-9,10-anthraquinonediium dication to the keto Form by intercalation in cucurbit[7]uril, J. Org. Chem. 78, 8297 (2013).
Thanh Lam Nguyen, Jun Li, Richard Dawes, John F. Stanton and Hua Guo, Accurate determination of barrier height and kinetics for the F + H2O → HF + OH reaction, J. Phys. Chem. A 117, 8864 (2013).
Ahren W. Jasper and Richard Dawes, Non-Born-Oppenheimer molecular dynamics of the spin-forbidden reaction O(3P) + CO(X 1Σ+) ~> CO2(X 1Σg+), J. Chem. Phys. 139, 154313 (2013).
Jun Li, Richard Dawes and Hua Guo, Kinetic and dynamic studies of the Cl(2Pu) + H2O(X1A1) → HCl(X1Σ+) + OH(X2Π) reaction on an ab initio based full-dimensional global potential energy surface of the ground electronic state of ClH2O, J. Chem. Phys. 139, 074302 (2013).
Jamin W. Perry, Richard Dawes, Albert F. Wagner and Donald L. Thompson, A classical trajectory study of the intramolecular dynamics and unimolecular dissociation of HO2, J. Chem. Phys. 139, 084319 (2013).
Richard Dawes, Xiao-Gang Wang and Tucker Carrington Jr., The CO dimer: a new potential energy surface and rovibrational calculations, J. Phys. Chem. A, 117, 7612 (2013).
2012
Beau J. Barker, Ivan O. Antonov, Jeremy M. Merritt, Vladimir E. Bondybey, Michael C. Heaven, Richard Dawes, Experimental and theoretical studies of the electronic transitions of BeC, J. Chem. Phys. 137, 214313 (2012).
Chong Tao, Craig Richmond, Calvin Mukarakate, Scott H. Kable, George B. Bacskay, Eric C. Brown, Richard Dawes, Phalgun Lolur and Scott A. Reid, Spectroscopy and dynamics of the predissociated, quasi-linear S2 state of chlorocarbene, J. Chem. Phys. 137, 104307 (2012).
Jun Li, Richard Dawes and Hua Guo, An ab initio based full-dimensional global potential energy surface for FH2O(X2Aʹ) and dynamics for the F + H2O → HF + HO reaction, J. Chem. Phys. 137, 094304 (2012).
Jianyi Ma, Hua Guo and Richard Dawes, Low temperature rate constants for the N + CN → N2 + C reaction: two-dimensional quantum capture calculations on an accurate potential energy surface, Phys. Chem. Chem. Phys. 14(35) 12090-12093 (2012).
Jun Li, Changjian Xie, Jianyi Ma, Yimin Wang, Richard Dawes, Daiqian Xie, Joel M. Bowman and Hua Guo, Quasi-classical trajectory study of the HO + CO → H + CO2 reaction on a new ab initio based potential energy surface, J. Phys. Chem. A 116, 5057-5067 (2012).
James Brown, Xiao-Gang Wang, Richard Dawes, Tucker Carrington Jr, Computational study of the rovibrational spectrum of (OCS)2, J. Chem. Phys. 136, 134306 (2012).
Thangavel Arumagum, Chariklia Sotiriou-Leventis, Richard Dawes, Nicholas Leventis, Orientation of Pyrylium Guests in Cucurbituril Hosts, J. Org. Chem. 77, 2263 (2012).
Jun Li, Yimin Wang, Bin Jiang, Jianyi Ma, Richard Dawes, Daiqian Xie, Joel M. Bowman and Hua Guo, A chemically accurate potential energy surface for the HO + CO → H + CO2 reaction, J. Chem. Phys. 136, 041103 (2012).
2011
Richard Dawes, Phalgun Lolur, Jianyi Ma and Hua Guo, Highly Accurate Ozone Formation Potential and Implications for Kinetics, J. Chem. Phys. 135, 081102 (2011).
Raghu Sivaramakrishnan, Joe V. Michael, Albert. F. Wagner, Richard Dawes, Ahren W. Jasper, Lawrence. B. Harding, Yuri Georgievskii and Stephen J. Klippenstein, Roaming radicals in the thermal decomposition of dimethyl ether: Experiment and theory, Combustion and Flame, 158 618 (2011).
Chong Tao, Craig Richmond, Calvin Mukarakate, Richard Dawes, Scott H. Kable and Scott A. Reid, Optical-optical double resonance spectroscopy of the S2 state of CHF and CDF: 1. Spectroscopy Analysis, J. Chem. Phys. 135, 104315 (2011).
Craig Richmond, Chong Tao, Calvin Mukarakate, Eric C. Brown, Richard Dawes, Scott H. Kable and Scott A. Reid, Optical-optical double resonance spectroscopy of the S2 state of CHF and CDF: 2. Predissociation and mode-specific dynamics, J. Chem. Phys. 135, 104316 (2011).
Richard Dawes, Jason R. Dwyer, Weixing Qu, and Kathleen M. Gough, QTAIM investigation of the electronic structure and large Raman scattering intensity of bicyclo-[1.1.1]-pentane, J. Phys. Chem A 115, 13149 (2011).
Xiao-Gang Wang, Tucker Carrington Jr., Richard Dawes and Ahren W. Jasper, The vibration-rotation-tunneling spectrum of the polar and T-shaped-N-in isomers of (NNO)2, J. Mol. Spec. 268, 53 (2011).
Ali Siavosh-Haghighi, Richard Dawes, Thomas D. Sewell, Donald L. Thompson, A Molecular Dynamics Study of Classical Vibrational Spectra in Hydrostatically Compressed Crystalline Nitromethane, J. Phys. Chem. B, 114, 17177 (2010).
Richard Dawes, Xiao-Gang Wang, Ahren W. Jasper, Tucker Carrington Jr., Nitrous oxide dimer: A new potential energy surface and ro-vibrational spectrum of the polar isomer, J. Chem. Phys. 133, 134304 (2010).
Andrew J. Binder, Richard Dawes, Ahren W. Jasper, Jon P. Camden, The role of excited electronic states in hypervelocity collisions: Enhancement of the O(3P) + HCl → OCl + H reaction channel, J. Phys. Chem. Lett. 1, 2940, (2010).
