The highly anharmonic BH5 potential energy surface characterized in the ab initio limit (English)
National licence
- New search for: Schuurman, Michael S.
- New search for: Allen, Wesley D.
- New search for: von Rague´ Schleyer, Paul
- New search for: Schaefer, Henry F.
- New search for: Schuurman, Michael S.
- New search for: Allen, Wesley D.
- New search for: von Rague´ Schleyer, Paul
- New search for: Schaefer, Henry F.
In:
The Journal of Chemical Physics
;
122
, 10
;
104302-
;
2005
- Article (Journal) / Electronic Resource
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Title:The highly anharmonic BH5 potential energy surface characterized in the ab initio limit
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Contributors:Schuurman, Michael S. ( author ) / Allen, Wesley D. ( author ) / von Rague´ Schleyer, Paul ( author ) / Schaefer, Henry F. ( author )
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Published in:The Journal of Chemical Physics ; 122, 10 ; 104302-
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Publisher:
- New search for: American Institute of Physics
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Publication date:2005-03-08
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Size:12 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Source:
Table of contents – Volume 122, Issue 10
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 101101
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Nonadiabatic dynamics in the CH3+HCl→CH4+Cl(2PJ) reactionRetail, Bertrand / Pearce, Julie K. / Murray, Craig / Orr-Ewing, Andrew J. et al. | 2005
- 101102
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Imaging a reactive resonance in the Cl+CH4 reactionZhang, Bailin / Liu, Kopin et al. | 2005
- 101103
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On the interaction of electrons with betaine zwitterionsZheng, Weijun / Xu, Shoujun / Radisic, Dunja / Stokes, Sarah / Li, Xiang / Bowen, Kit H. et al. | 2005
- 104101
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A general method for the computation of probabilities in systems of first order chemical reactionsZhang, Xueying / De Cock, Katrien / Bugallo, Mo´nica F. / Djuric´, Petar M. et al. | 2005
- 104102
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Molecular (hyper)polarizabilities computed by pseudospectral methodsCao, Yixiang / Friesner, Richard A. et al. | 2005
- 104103
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All-electron and relativistic pseudopotential studies for the group 1 element polarizabilities from K to element 119Lim, Ivan S. / Schwerdtfeger, Peter / Metz, Bernhard / Stoll, Hermann et al. | 2005
- 104104
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Determining the resolution of Laplace inversion spectrumSong, Yi-Qiao / Venkataramanan, Lalitha / Burcaw, Lauren et al. | 2005
- 104105
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Simple and accurate sum rules for highly relativistic systemsCohen, Scott M. et al. | 2005
- 104106
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Optimizing the driving function for nonequilibrium free-energy calculations in the linear regime: A variational approachde Koning, Maurice et al. | 2005
- 104107
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Computation of conical intersections by using perturbation techniquesSerrano-Andre´s, Luis / Mercha´n, Manuela / Lindh, Roland et al. | 2005
- 104301
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Superfluidity in CH4-doped H2 nanoclustersMak, C. H. / Zakharov, Sergey / Spry, D. B. et al. | 2005
- 104302
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The highly anharmonic BH5 potential energy surface characterized in the ab initio limitSchuurman, Michael S. / Allen, Wesley D. / von Rague´ Schleyer, Paul / Schaefer, Henry F. et al. | 2005
- 104303
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A first principles calculations and experimental study of the ground- and excited-state properties of ladder oligo(p-aniline)sBelleteˆte, Michel / Durocher, Gilles / Hamel, Se´bastien / Coˆte´, Michel / Wakim, Salem / Leclerc, Mario et al. | 2005
- 104304
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Charge transfer in the Cl−CO cluster induced by core ionizationKryzhevoi, Nikolai V. / Dobrodey, Nickolay V. / Cederbaum, Lorenz S. et al. | 2005
- 104305
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Recoil energy distributions for dissociation of the van der Waals molecule p-difluorobenzene–Ar with 450–3000 cm−1 excess energyBellm, Susan M. / Lawrance, Warren D. et al. | 2005
- 104306
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Rotational and vibrational dynamics of ethylene in helium nanodropletsLindsay, C. M. / Miller, R. E. et al. | 2005
- 104307
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Near-infrared spectroscopy of ethylene and ethylene dimer in superfluid helium dropletsScheele, Iris / Conjusteau, Andre´ / Callegari, Carlo / Schmied, Roman / Lehmann, Kevin K. / Scoles, Giacinto et al. | 2005
- 104308
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The reaction of anthracene with OH radicals: An experimental study of the kinetics between 58 and 470 KGoulay, F. / Rebrion-Rowe, C. / Le Garrec, J. L. / Le Picard, S. D. / Canosa, A. / Rowe, B. R. et al. | 2005
- 104309
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A velocity map ion-imaging study on ketene photodissociation at 208 and 213 nm: Rotational dependence of product angular anisotropyLiu, Jie / Wang, Fengyan / Wang, Hua / Jiang, Bo / Yang, Xueming et al. | 2005
- 104310
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Imaging the “missing” bands in the resonance-enhanced multiphoton ionization detection of methyl radicalZhang, Bailin / Zhang, Jinghui / Liu, Kopin et al. | 2005
- 104311
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Role of OH-stretch/torsion coupling and quantum yield effects in the first OH overtone spectrum of cis-cis HOONOMcCoy, Anne B. / Fry, Juliane L. / Francisco, Joseph S. / Mollner, Andrew K. / Okumura, Mitchio et al. | 2005
- 104312
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Effect of quantum interference on tunneling photoionization rates of N2 and O2 moleculesMishima, K. / Nagaya, K. / Hayashi, M. / Lin, S. H. et al. | 2005
- 104313
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State-resolved unimolecular dissociation of cis-cis HOONO: Product state distributions and action spectrum in the 2nOH band regionMatthews, Jamie et al. | 2005
- 104313
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State-resolved unimolecular dissociation of cis-cis HOONO: Product state distributions and action spectrum in the 2νOH band regionMatthews, Jamie / Sinha, Amitabha et al. | 2005
- 104314
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A new pathway for the rapid decay of electronically excited adenineMarian, Christel M. et al. | 2005
- 104315
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A new mechanism for the production of highly vibrationally excited OH in the mesosphere: An ab initio study of the reactions of O2(A 3Σu+ and A′ 3Δu)+HLiu, Jianjun / Zhang, Peng / Morokuma, Keiji / Sharma, Ramesh D. et al. | 2005
- 104315
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A new mechanism for the production of highly vibrationally excited OH in the mesosphere: An ab initio study of the reactions of O2(A3Su+andA'3Gu)+HLiu, Jianjun et al. | 2005
- 104316
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Quasiclassical trajectory calculations on the photodissociation of CF2CHCl at 193 nm: Product energy distributions for the HF and HCl eliminationsMarti´nez-Nu´n˜ez, Emilio / Va´zquez, Saulo et al. | 2005
- 104317
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Dipole moment and rovibrational intensities in the electronic ground state of NH3: Bridging the gap between ab initio theory and spectroscopic experimentYurchenko, Sergei N. / Carvajal, Miguel / Lin, Hai / Zheng, Jingjing / Thiel, Walter / Jensen, Per et al. | 2005
- 104501
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Collective and self-diffusion coefficients in an ionic critical mixture: 3-methylpyridine+water+NaBrHerna´ndez, Mari´a-Paula / Monroy, Francisco / Ortega, Francisco / Rubio, Ramo´n G. et al. | 2005
- 104502
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Attractive and repulsive interactions among methanol molecules in supercritical state investigated by Raman spectroscopy and perturbed hard-sphere theorySaitow, Ken-ichi / Sasaki, Jungo et al. | 2005
- 104503
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Ultrafast far-infrared dynamics probed by terahertz pulses: A frequency domain approach. I. Model systemsNeˇmec, H. / Kadlec, F. / Surendran, S. / Kuzˇel, P. / Jungwirth, P. et al. | 2005
- 104504
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Ultrafast far-infrared dynamics probed by terahertz pulses: A frequency-domain approach. II. ApplicationsNeˇmec, H. / Kadlec, F. / Kadlec, C. / Kuzˇel, P. / Jungwirth, P. et al. | 2005
- 104505
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Proton conduction along a chain of water molecules. Development of a linear model and quantum dynamical investigations using the multiconfiguration time-dependent Hartree methodVendrell, Oriol / Meyer, Hans-Dieter et al. | 2005
- 104506
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Theoretical and experimental investigation of the second hyperpolarizabilities of methyl orangeDel Nero, J. / de Araujo, R. E. / Gomes, A. S. L. / de Melo, C. P. et al. | 2005
- 104507
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Spectral signatures of the diffusional anomaly in waterMudi, Anirban / Chakravarty, Charusita / Ramaswamy, Ramakrishna et al. | 2005
- 104508
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Evaluation of bridge-function diagrams via Mayer-sampling Monte Carlo simulationKwak, Sang Kyu / Kofke, David A. et al. | 2005
- 104509
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Bandwidth analysis of solvation dynamics in a simple liquid mixtureSakurai, M. / Yoshimori, A. et al. | 2005
- 104510
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Atomistic simulation of the homogeneous nucleation and of the growth of N2 crystallitesLeyssale, Jean-Marc / Delhommelle, Jerome / Millot, Claude et al. | 2005
- 104511
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Simple correction to the classical theory of homogeneous nucleationNadykto, Alexey B. / Yu, Fangqun et al. | 2005
- 104512
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Electric conductivities of 1:1 electrolytes in liquid methanol along the liquid-vapor coexistence curve up to the critical temperature. III. Tetraalkylammonium bromidesHoshina, Taka-aki / Tanaka, Kensuke / Tsuchihashi, Noriaki / Ibuki, Kazuyasu / Ueno, Masakatsu et al. | 2005
- 104513
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Electronic excitation energies of molecules in solution: State specific and linear response methods for nonequilibrium continuum solvation modelsCammi, R. / Corni, S. / Mennucci, B. / Tomasi, J. et al. | 2005
- 104701
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Thermodynamics of the liquid states of Langmuir monolayersVillalobos, Leslie / Lo´pez-A´lvarez, Yania M. / Pastrana-Ri´os, Belinda / Lo´pez, Gustavo E. et al. | 2005
- 104702
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Binding energies of CO on gold cluster cations Aun+ (n=1–65): A radiative association kinetics studyNeumaier, Marco / Weigend, Florian / Hampe, Oliver / Kappes, Manfred M. et al. | 2005
- 104703
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Permeation of particle through a four-helix-bundle model channelXue, Bin / Su, Yu / Wang, Wei et al. | 2005
- 104704
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Dynamics of order formation by colloidal adsorption onto a substrate studied with Brownian dynamicsWatanabe, Satoshi / Miyahara, Minoru / Higashitani, Ko et al. | 2005
- 104705
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The influence of discrete surface charges on the force between charged surfacesKhan, Malek O. / Petris, Simon / Chan, Derek Y. C. et al. | 2005
- 104706
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Molecular dynamics of transient oil flows in nanopores. II. Density profiles and molecular structure for decane in carbon nanotubesSupple, S. / Quirke, N. et al. | 2005
- 104707
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Dewetting of thin polystyrene films absorbed on epoxy coated substratesJeon, H. S. / Dixit, P. S. / Yim, H. et al. | 2005
- 104708
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Single filament electrophoresis of F-actin and filamentous virus fdLi, Guanglai / Wen, Qi / Tang, Jay X. et al. | 2005
- 104709
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Numerical treatment discussion and ab initio computational reinvestigation of physisorption of molecular hydrogen on grapheneFerre-Vilaplana, A. et al. | 2005
- 104710
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Molecular dynamics simulations of the surface tension of ionic liquidsGonza´lez-Melchor, Minerva / Bresme, Fernando / Alejandre, Jose´ et al. | 2005
- 104711
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Phase diagram of water between hydrophobic surfacesKoga, Kenichiro / Tanaka, Hideki et al. | 2005
- 104712
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Thermodynamic functions of water and ice confined to 2 nm radius poresTombari, E. / Salvetti, G. / Ferrari, C. / Johari, G. P. et al. | 2005
- 104713
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Synthesis of GaN nanotip triangle pyramids on 3C–SiC epilayer/Si substrates via an in situ In-doping techniqueDai, L. / Liu, S. F. / Fu, Z. X. / You, L. P. / Zhu, J. J. / Lin, B. X. / Zhang, J. C. / Qin, G. G. et al. | 2005
- 104901
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Transient interfacial tension and dilatational rheology of diffuse polymer-polymer interfacesPeters, Gerrit W. M. / Zdravkov, Alexander N. / Meijer, Han E. H. et al. | 2005
- 104902
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Ellipsometric study of adsorption on nanopatterned block copolymer substratesMykhaylyk, T. A. / Evans, S. D. / Hamley, I. W. / Henderson, J. R. et al. | 2005
- 104903
-
Polymerization dynamics of double-stranded biopolymers: Chemical kinetic approachStukalin, Evgeny B. / Kolomeisky, Anatoly B. et al. | 2005
- 104904
-
Finite size effects in tightly meshed polymer networksHentschke, Reinhard / Oyen, Enno et al. | 2005
- 104905
-
Molecular dynamics simulation of entropy driven ligand escape process in heme pocketSheu, Sheh-Yi et al. | 2005
- 104906
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A coarse-grained explicit solvent simulation of rheology of colloidal suspensionsPryamitsyn, Victor / Ganesan, Venkat et al. | 2005
- 104907
-
The effects of Lowe–Andersen temperature controlling method on the polymer properties in mesoscopic simulationsChen, Li-Jun / Lu, Zhong-Yuan / Qian, Hu-Jun / Li, Ze-Sheng / Sun, Chia-Chung et al. | 2005
- 104908
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Mesoscale model of polymer melt structure: Self-consistent mapping of molecular correlations to coarse-grained potentialsAshbaugh, Henry S. / Patel, Harshit A. / Kumar, Sanat K. / Garde, Shekhar et al. | 2005
- 104909
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Spin distribution in neutral polyene radicals: Pariser–Parr–Pople model studied with the density matrix renormalization group methodMa, Haibo / Cai, Fei / Liu, Chungen / Jiang, Yuansheng et al. | 2005
- 104910
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Prediction of the critical micelle concentration in a lattice model for amphiphiles using a single-chain mean-field theoryAl-Anber, Zaid A. / Bonet Avalos, Josep / Mackie, Allan D. et al. | 2005
- 109901
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Publisher’s Note: “Observation of a deuteron nuclear magnetic resonance Knight shift in conductive polyaniline” [J. Chem. Phys. 122, 054901 (2005)]Goddard, Yanina A. / Vold, Robert L. / Cross, Jennifer / Espe, Matthew P. / Hoatson, Gina L. et al. | 2005