The Experts below are selected from a list of 252 Experts worldwide ranked by ideXlab platform
Roberto Dovesi - One of the best experts on this subject based on the ideXlab platform.
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anharmonic Vibrational States of solids from dft calculations part i description of the potential energy surface
Journal of Chemical Theory and Computation, 2019Co-Authors: Alessandro Erba, Jefferson Maul, Matteo Ferrabone, Philippe Carbonniere, Michel Rerat, Roberto DovesiAbstract:A computational approach is presented to compute anharmonic Vibrational States of solids from quantum-mechanical DFT calculations by taking into explicit account phonon–phonon couplings via the vib...
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anharmonic Vibrational States of solids from dft calculations part ii implementation of the vscf and vci methods
Journal of Chemical Theory and Computation, 2019Co-Authors: Alessandro Erba, Jefferson Maul, Matteo Ferrabone, Michel Rerat, Roberto Dovesi, Philippe CarbonniereAbstract:: Two methods are implemented in the Crystal program for the calculation of anharmonic Vibrational States of solids: the Vibrational self-consistent field (VSCF) and the Vibrational configuration-interaction (VCI). While the former is a mean-field approach, where each Vibrational mode interacts with the average potential of the others, the latter allows for an explicit and complete account of mode-mode correlation. Both schemes are based on the representation of the adiabatic potential energy surface (PES) discussed in Part I, where the PES is expanded in a Taylor's series so as to include up to cubic and quartic terms. The VSCF and VCI methods are formally presented and their numerical parameters discussed. In particular, the convergence of computed anharmonic Vibrational States, within the VCI method, is investigated as a function of the truncation of the expansion of the nuclear wave function. The correctness and effectiveness of the implementation is discussed by comparing with available theoretical and experimental data on both molecular and periodic systems. The effect of the adopted basis set and exchange-correlation functional in the description of the PES on computed anharmonic Vibrational States is also addressed.
M.yu. Tretyakov - One of the best experts on this subject based on the ideXlab platform.
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Rotational Spectra of 13CH3F in the v2 = 1 and v5 = 1 Vibrational States
Journal of Molecular Spectroscopy, 1994Co-Authors: Dušan Papoušek, P. Pracna, S. P. Belov, J. Cosléou, Georges Wlodarczak, J. Demaison, Stefan Klee, Manfred Winnewisser, M.yu. TretyakovAbstract:Abstract Millimeter-wave and submillimeter-wave spectra of the rotational transitions in the v 2 = 1 and v 5 = 1 Vibrational States of 13 CH 3 F were measured up to 462 GHz. Far-infrared spectra of these transitions were measured in the region 30-65 cm −1 with a resolution of 0.0019 cm −1 using an interferometric spectrometer Bruker IFS 120 HR. Almost 700 lines including 14 lines of the Δ( k − l 5 ) = ±3 perturbation-allowed transitions in the v 5 = 1 state were assigned. Both Vibrational States are strongly perturbed, especially by the x , y -Coriolis resonance and "2, −1" l -type interactions. The corresponding spectroscopical parameters were determined by a nonlinear least-squares fit to the experimental data.
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Submillimeter-wave spectra of 12CH3F in the v2 = 1 and v5 = 1 Vibrational States
Journal of Molecular Spectroscopy, 1991Co-Authors: P. Pracna, Dušan Papoušek, S. P. Belov, M.yu. Tretyakov, Kamil SarkaAbstract:Abstract Transition frequencies of the pure rotational transitions in the v 2 = 1 and v 5 = 1 Vibrational States of 12 CH 3 F between 180 and 610 GHz have been measured using the submillimeter-wave spectrometer with acoustic detection RAD3. Twenty-two spectroscopic parameters describing the vibration-rotation interactions within and between the v 2 = 1 and v 5 = 1 States have been fitted using a reduced effective Hamiltonian for interacting Vibrational States proposed by Lobodenko et al. [J. Mol. Spectrosc. 126 , 159–170 (1987)].
L M Duan - One of the best experts on this subject based on the ideXlab platform.
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quantum teleportation from light beams to Vibrational States of a macroscopic diamond
Nature Communications, 2016Co-Authors: Yuanyuan Huang, Xinxing Yuan, Xing Chang, C Zu, Li He, L M DuanAbstract:With the recent development of optomechanics, the vibration in solids, involving collective motion of trillions of atoms, gradually enters into the realm of quantum control. Here, building on the recent remarkable progress in optical control of motional States of diamonds, we report an experimental demonstration of quantum teleportation from light beams to Vibrational States of a macroscopic diamond under ambient conditions. Through quantum process tomography, we demonstrate average teleportation fidelity (90.6±1.0)%, clearly exceeding the classical limit of 2/3. The experiment pushes the target of quantum teleportation to the biggest object so far, with interesting implications for optomechanical quantum control and quantum information science. Quantum teleportation has found important applications in quantum technologies, but pushing it to macroscopic objects is challenging because of the fragility of quantum States. Here, the authors demonstrate teleportation of States from light beams to the Vibrational States of a macroscopic diamond sample.
Jonathan Tennyson - One of the best experts on this subject based on the ideXlab platform.
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The role of asymptotic Vibrational States in
Philosophical Transactions of the Royal Society A, 2006Co-Authors: Jonathan Tennyson, James J. Munro, Paolo Barletta, Bruno C. SilvaAbstract:Calculations are discussed which characterize all the Vibrational bound States of the H C 3 and D2H C molecular ions using a realistic ab initio potential energy surface. Graphical analysis and calculation of rotational constants show that both ions support a series of atom–diatom-like long-range States: asymptotic Vibrational States. The role of these States in the H C 3 system and other molecules is discussed. The Vibrational calculations are extended above dissociation where the resulting (Feshbach) resonances are shown to be too short-lived to be of importance for the H C 3 photodissociation spectrum.
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Properties of high-lying Vibrational States of the molecular ion
Molecular Physics, 2006Co-Authors: James J. Munro, Jayesh Ramanlal, Jonathan Tennyson, HY MussaAbstract:Calculations are presented for the Vibrational States of on a potential with the correct dissociation properties (Molec. Phys., 98, 261 (2000)) using both Radau and Jacobi coordinates. This potential is found to support horseshoe States at low to intermediate energies. Near the dissociation limit a new class of long-range States, called asymptotic Vibrational States (AVS), is found. These States are similar to those suggested to explain the observed near-dissociation spectrum of . The possible consequences of such States are discussed.
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Asymptotic Vibrational States of the H3+ molecular ion
New Journal of Physics, 2005Co-Authors: James J. Munro, Jayesh Ramanlal, Jonathan TennysonAbstract:Vibrational calculations for H + are performed using an accurate global ab initio potential energy surface. Fourteen bound States close to dissociationarefoundtohaveinterestinglong-rangedynamics.Theseasymptotic Vibrational States (AVS) are studied graphically by cuts through their wave functionsandbycalculatingarotationalconstant.TheseAVS,whichoverlapopen systemclassicaltrajectoriesthatformhalf-tori,shouldleadtoanincreaseddensity of States near dissociation. Their influence on the infrared near-dissociation spectrum of H + remains to be determined.
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the spectrum of hot water rotational transitions and difference bands in the 020 100 and 001 Vibrational States
Journal of Molecular Spectroscopy, 1997Co-Authors: Oleg L Polyansky, Jonathan Tennyson, P F BernathAbstract:Abstract Analysis of the hot H 2 16 O spectrum, presented by Polyansky et al. (1996, J. Mol. Spectrosc. 176, 305–315), is extended to higher Vibrational States. Three hundred thirty mainly strong lines are assigned to pure rotational transitions in the (100), (001), and (020) Vibrational States. These lines, which involve significantly higher rotational energy levels than were known previously, are assigned using high-accuracy variational calculations. Transitions in (020) are assigned up to K a = 18, compared with the maximum K a of 10 known previously. Crossings of vibration–rotation energy levels result in the observation of extra intensity-stealing transitions. In particular, this leads to the assignment of (020)–(100) and (100)–(020) rotational difference band transitions in addition to the conventional pure rotational lines in (020) and (100) States. These extra lines increase the number of transitions and they are likely to complicate the pure rotational water spectrum in higher excited Vibrational States to an even greater extent. A few lines from our previous work on the pure rotational spectrum of hot water in the (000) and (010) Vibrational States are also reassigned and some further assignments are made.
Dušan Papoušek - One of the best experts on this subject based on the ideXlab platform.
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Rotational Spectra of 13CH3F in the v2 = 1 and v5 = 1 Vibrational States
Journal of Molecular Spectroscopy, 1994Co-Authors: Dušan Papoušek, P. Pracna, S. P. Belov, J. Cosléou, Georges Wlodarczak, J. Demaison, Stefan Klee, Manfred Winnewisser, M.yu. TretyakovAbstract:Abstract Millimeter-wave and submillimeter-wave spectra of the rotational transitions in the v 2 = 1 and v 5 = 1 Vibrational States of 13 CH 3 F were measured up to 462 GHz. Far-infrared spectra of these transitions were measured in the region 30-65 cm −1 with a resolution of 0.0019 cm −1 using an interferometric spectrometer Bruker IFS 120 HR. Almost 700 lines including 14 lines of the Δ( k − l 5 ) = ±3 perturbation-allowed transitions in the v 5 = 1 state were assigned. Both Vibrational States are strongly perturbed, especially by the x , y -Coriolis resonance and "2, −1" l -type interactions. The corresponding spectroscopical parameters were determined by a nonlinear least-squares fit to the experimental data.
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Submillimeter-wave spectra of 12CH3F in the v2 = 1 and v5 = 1 Vibrational States
Journal of Molecular Spectroscopy, 1991Co-Authors: P. Pracna, Dušan Papoušek, S. P. Belov, M.yu. Tretyakov, Kamil SarkaAbstract:Abstract Transition frequencies of the pure rotational transitions in the v 2 = 1 and v 5 = 1 Vibrational States of 12 CH 3 F between 180 and 610 GHz have been measured using the submillimeter-wave spectrometer with acoustic detection RAD3. Twenty-two spectroscopic parameters describing the vibration-rotation interactions within and between the v 2 = 1 and v 5 = 1 States have been fitted using a reduced effective Hamiltonian for interacting Vibrational States proposed by Lobodenko et al. [J. Mol. Spectrosc. 126 , 159–170 (1987)].
