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Barragán, Patricia, Pérez de Tudela, Ricardo, Qu, Chen, Prosmiti, Rita, Bowman, Joel M. (2013) Full-dimensional quantum calculations of the dissociation energy, zero-point, and 10 K properties of H7+/D7+ clusters using an ab initio potential energy surface. The Journal of Chemical Physics, 139 (2). 24308pp. doi:10.1063/1.4812557

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Reference TypeJournal (article/letter/editorial)
TitleFull-dimensional quantum calculations of the dissociation energy, zero-point, and 10 K properties of H7+/D7+ clusters using an ab initio potential energy surface
JournalThe Journal of Chemical Physics
AuthorsBarragán, PatriciaAuthor
Pérez de Tudela, RicardoAuthor
Qu, ChenAuthor
Prosmiti, RitaAuthor
Bowman, Joel M.Author
Year2013 (July 14)Volume139
Issue2
PublisherAIP Publishing
DOIdoi:10.1063/1.4812557Search in ResearchGate
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Mindat Ref. ID2364130Long-form Identifiermindat:1:5:2364130:5
GUID0
Full ReferenceBarragán, Patricia, Pérez de Tudela, Ricardo, Qu, Chen, Prosmiti, Rita, Bowman, Joel M. (2013) Full-dimensional quantum calculations of the dissociation energy, zero-point, and 10 K properties of H7+/D7+ clusters using an ab initio potential energy surface. The Journal of Chemical Physics, 139 (2). 24308pp. doi:10.1063/1.4812557
Plain TextBarragán, Patricia, Pérez de Tudela, Ricardo, Qu, Chen, Prosmiti, Rita, Bowman, Joel M. (2013) Full-dimensional quantum calculations of the dissociation energy, zero-point, and 10 K properties of H7+/D7+ clusters using an ab initio potential energy surface. The Journal of Chemical Physics, 139 (2). 24308pp. doi:10.1063/1.4812557
In(2013, July) The Journal of Chemical Physics Vol. 139 (2) AIP Publishing

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Barragán, Patricia, Prosmiti, Rita, Wang, Yimin, Bowman, Joel M. (2012) Full-dimensional (15-dimensional) ab initio analytical potential energy surface for the H7+ cluster. The Journal of Chemical Physics, 136 (22). 224302pp. doi:10.1063/1.4726126
Conte, Riccardo, Houston, Paul L., Qu, Chen, Li, Jeffrey, Bowman, Joel M. (2020) Full-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. The Journal of Chemical Physics, 153 (24) 244301pp. doi:10.1063/5.0037175
McCoy, Anne B., Huang, Xinchuan, Carter, Stuart, Landeweer, Marc Y., Bowman, Joel M. (2005) Full-dimensional vibrational calculations for H5O2+ using an ab initio potential energy surface. The Journal of Chemical Physics, 122 (6). 61101pp. doi:10.1063/1.1857472
Wang, Yimin, Braams, Bastiaan J., Bowman, Joel M., Carter, Stuart, Tew, David P. (2008) Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface. The Journal of Chemical Physics, 128 (22). 224314pp. doi:10.1063/1.2937732
Mancini, John S., Bowman, Joel M. (2013) Communication: A new ab initio potential energy surface for HCl–H2O, diffusion Monte Carlo calculations of D0 and a delocalized zero-point wavefunction. The Journal of Chemical Physics, 138 (12). 121102pp. doi:10.1063/1.4799231
Pérez de Tudela, Ricardo, Barragán, Patricia, Valdés, Álvaro, Prosmiti, Rita (2014) Energetics and Solvation Structure of a Dihalogen Dopant (I2) in 4He Clusters. The Journal of Physical Chemistry A, 118 (33). 6492-6500 doi:10.1021/jp502994g
Homayoon, Zahra, Conte, Riccardo, Qu, Chen, Bowman, Joel M. (2015) Full-dimensional, high-level ab initio potential energy surfaces for H2(H2O) and H2(H2O)2 with application to hydrogen clathrate hydrates. The Journal of Chemical Physics, 143 (8). 84302pp. doi:10.1063/1.4929338
Czakó, Gábor, Kaledin, Alexey L., Bowman, Joel M. (2010) Zero-point energy constrained quasiclassical, classical, and exact quantum simulations of isomerizations and radial distribution functions of the water trimer using an ab initio potential energy surface. Chemical Physics Letters, 500. 217-222 doi:10.1016/j.cplett.2010.10.015
Qu, Chen, Bowman, Joel M. (2016) 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. Physical Chemistry Chemical Physics, 18 (36). 24835-24840 doi:10.1039/c6cp03073d
Sharma, Amit R., Braams, Bastiaan J., Carter, Stuart, Shepler, Benjamin C., Bowman, Joel M. (2009) Full-dimensional ab initio potential energy surface and vibrational configuration interaction calculations for vinyl. The Journal of Chemical Physics, 130 (17). 174301pp. doi:10.1063/1.3120607
Valdés, Álvaro, Barragán, Patricia, de Tudela, Ricardo Pérez, Delgado-Tellez, Laura, Medina, Juan S., Prosmiti, Rita (2012) A theoretical characterization of multiple isomers of the He2I2 complex. Chemical Physics, 399. 39-45 doi:10.1016/j.chemphys.2011.06.007
 
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