Journal of Chemical Physics, ISSN 0021-9606, 2008, Volume 128, Issue 16, p. 164116

The multiconfigurational time-dependent Hartree (MCTDH) approach facilitates multidimensional quantum dynamics calculations by representing the wavepacket in...

WAVE-PACKET | ANHARMONIC-OSCILLATORS | MOLECULAR-DYNAMICS | DISCRETE VARIABLE REPRESENTATION | SCHRODINGER-EQUATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | PROPAGATING WAVEPACKETS | CONICAL INTERSECTION | MECHANICAL PROBLEMS | ELECTRON-TRANSFER PROCESSES | PRODUCT REPRESENTATION | Chemical Sciences | Physics

WAVE-PACKET | ANHARMONIC-OSCILLATORS | MOLECULAR-DYNAMICS | DISCRETE VARIABLE REPRESENTATION | SCHRODINGER-EQUATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | PROPAGATING WAVEPACKETS | CONICAL INTERSECTION | MECHANICAL PROBLEMS | ELECTRON-TRANSFER PROCESSES | PRODUCT REPRESENTATION | Chemical Sciences | Physics

Journal Article

JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 08/2014, Volume 141, Issue 5

The mode-selective chemistry of the title reaction is studied by full-dimensional quantum dynamics simulation on an accurate ab initio potential energy surface...

WAVE-PACKET | REACTION-RATES | DEPENDENT HARTREE APPROACH | METHANE | EXCITATION | THERMAL RATE CONSTANTS | POTENTIAL-ENERGY SURFACE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CUMULATIVE REACTION PROBABILITY | CHLORINE ATOM | SELECTIVITY

WAVE-PACKET | REACTION-RATES | DEPENDENT HARTREE APPROACH | METHANE | EXCITATION | THERMAL RATE CONSTANTS | POTENTIAL-ENERGY SURFACE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CUMULATIVE REACTION PROBABILITY | CHLORINE ATOM | SELECTIVITY

Journal Article

Journal of Physics Condensed Matter, ISSN 0953-8984, 05/2017, Volume 29, Issue 25, p. 253001

Multi-configurational time-dependent Hartree (MCTDH) based approaches are efficient, accurate, and versatile methods for high-dimensional quantum dynamics...

indistinguishable particles | statistical sampling | multi-layer wavefunction representations | quantum dynamics | thermal ensembles | WAVE-PACKET | QUANTUM-MECHANICAL CALCULATION | PHYSICS, CONDENSED MATTER | DISCRETE VARIABLE REPRESENTATIONS | MOLECULAR-DYNAMICS | INFRARED-SPECTROSCOPY | PRODUCT REPRESENTATION | TRANSITION-STATE THEORY | THERMAL RATE-CONSTANT | POTENTIAL-ENERGY SURFACES | ELECTRON-TRANSFER PROCESSES | Chemical Sciences | Physics

indistinguishable particles | statistical sampling | multi-layer wavefunction representations | quantum dynamics | thermal ensembles | WAVE-PACKET | QUANTUM-MECHANICAL CALCULATION | PHYSICS, CONDENSED MATTER | DISCRETE VARIABLE REPRESENTATIONS | MOLECULAR-DYNAMICS | INFRARED-SPECTROSCOPY | PRODUCT REPRESENTATION | TRANSITION-STATE THEORY | THERMAL RATE-CONSTANT | POTENTIAL-ENERGY SURFACES | ELECTRON-TRANSFER PROCESSES | Chemical Sciences | Physics

Journal Article

JOURNAL OF PHYSICAL CHEMISTRY LETTERS, ISSN 1948-7185, 02/2015, Volume 6, Issue 3, pp. 338 - 342

State-to-state reaction probabilities for the H + CH4 -> H-2 + CH3 reaction are calculated by accurate full-dimensional quantum dynamics calculations employing...

DEPENDENT HARTREE APPROACH | QUANTUM | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | REACTIVITY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | CHD3 | CHLORINE ATOM | REACTION-RATES | THERMAL RATE CONSTANTS | POTENTIAL-ENERGY SURFACE | DYNAMICS | CUMULATIVE REACTION PROBABILITY

DEPENDENT HARTREE APPROACH | QUANTUM | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | REACTIVITY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | CHD3 | CHLORINE ATOM | REACTION-RATES | THERMAL RATE CONSTANTS | POTENTIAL-ENERGY SURFACE | DYNAMICS | CUMULATIVE REACTION PROBABILITY

Journal Article

JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 06/2018, Volume 148, Issue 22

Initial state-selected reaction probabilities for the H + CHD3 -> H-2 + CD3 reaction starting from various different ro-vibrational states of CHD3 are studied...

THERMAL RATE-CONSTANT | ITERATIVE DIAGONALIZATION | DEPENDENT HARTREE APPROACH | VIBRATIONAL-EXCITATION | BARRIER | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CHLORINE | TRANSITION-STATE | CUMULATIVE REACTION PROBABILITY | SELECTIVITY | PRODUCT ENERGY DISPOSAL

THERMAL RATE-CONSTANT | ITERATIVE DIAGONALIZATION | DEPENDENT HARTREE APPROACH | VIBRATIONAL-EXCITATION | BARRIER | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CHLORINE | TRANSITION-STATE | CUMULATIVE REACTION PROBABILITY | SELECTIVITY | PRODUCT ENERGY DISPOSAL

Journal Article

JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 11/2014, Volume 141, Issue 17

Full-dimensional calculations of initial state-selected reaction probabilities on an accurate ab initio potential energy surface (PES) have been communicated...

INTERPOLATION | QUANTUM DYNAMICS | ITERATIVE DIAGONALIZATION | REACTION-RATES | DEPENDENT HARTREE APPROACH | THERMAL RATE CONSTANTS | POTENTIAL-ENERGY SURFACES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CUMULATIVE REACTION PROBABILITY | CHLORINE ATOM | ELECTRON-TRANSFER REACTIONS

INTERPOLATION | QUANTUM DYNAMICS | ITERATIVE DIAGONALIZATION | REACTION-RATES | DEPENDENT HARTREE APPROACH | THERMAL RATE CONSTANTS | POTENTIAL-ENERGY SURFACES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CUMULATIVE REACTION PROBABILITY | CHLORINE ATOM | ELECTRON-TRANSFER REACTIONS

Journal Article

JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 12/2017, Volume 147, Issue 24

Quantum state-resolved reaction probabilities for the H + CHD3 -> H-2 + CD3 reaction are calculated by accurate full-dimensional quantum dynamics calculations...

QUANTUM DYNAMICS | BIMOLECULAR REACTIONS | DEPENDENT HARTREE APPROACH | METHANE | POTENTIAL-ENERGY SURFACE | THERMAL RATE CONSTANTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CHD3 | CUMULATIVE REACTION PROBABILITY | CHLORINE ATOM

QUANTUM DYNAMICS | BIMOLECULAR REACTIONS | DEPENDENT HARTREE APPROACH | METHANE | POTENTIAL-ENERGY SURFACE | THERMAL RATE CONSTANTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CHD3 | CUMULATIVE REACTION PROBABILITY | CHLORINE ATOM

Journal Article

JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 02/2015, Volume 142, Issue 6

Initial state-selected reaction probabilities of the H + CH4 -> H-2 + CH3 reaction are calculated in full and reduced dimensionality on a recent neural network...

QUANTUM DYNAMICS | ITERATIVE DIAGONALIZATION | DEPENDENT HARTREE APPROACH | VIBRATIONAL-EXCITATION | THERMAL RATE CONSTANTS | POTENTIAL-ENERGY SURFACES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ROTOR TARGET MODEL | TRANSITION-STATE | CUMULATIVE REACTION PROBABILITY | ELECTRON-TRANSFER REACTIONS

QUANTUM DYNAMICS | ITERATIVE DIAGONALIZATION | DEPENDENT HARTREE APPROACH | VIBRATIONAL-EXCITATION | THERMAL RATE CONSTANTS | POTENTIAL-ENERGY SURFACES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ROTOR TARGET MODEL | TRANSITION-STATE | CUMULATIVE REACTION PROBABILITY | ELECTRON-TRANSFER REACTIONS

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 02/2009, Volume 130, Issue 5, pp. 054109 - 054109-14

The multiconfigurational time-dependent Hartree (MCTDH) approach facilitates multidimensional quantum dynamics calculations by employing a layered...

EXCITATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | MATRIX ELEMENTS | CHEMISTRY, PHYSICAL | STATE | MECHANICAL PROBLEMS | RATE-CONSTANT | potential energy functions | vibrational states | INTEGRATION | SIMULTANEOUS DIAGONALIZATION | VIBRATIONAL LEVELS | QUANTUM DYNAMICS CALCULATIONS | organic compounds | SCF calculations | MCTDH METHOD | Chemical Sciences | Physics

EXCITATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | MATRIX ELEMENTS | CHEMISTRY, PHYSICAL | STATE | MECHANICAL PROBLEMS | RATE-CONSTANT | potential energy functions | vibrational states | INTEGRATION | SIMULTANEOUS DIAGONALIZATION | VIBRATIONAL LEVELS | QUANTUM DYNAMICS CALCULATIONS | organic compounds | SCF calculations | MCTDH METHOD | Chemical Sciences | Physics

Journal Article

JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 09/2019, Volume 151, Issue 10

The F + CH4 -> HF + CH3 reaction shows a counter-intuitive mode-selective chemistry and prominent resonances. The prereactive F.CH4 complex formed in the...

DISCRETE VARIABLE REPRESENTATIONS | ENERGY | QUANTUM | HARTREE CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | CHEMISTRY, PHYSICAL | PRODUCT PAIR | CH STRETCHING EXCITATION | F+CH4 REACTION | SCATTERING | GEOMETRIC PHASE

DISCRETE VARIABLE REPRESENTATIONS | ENERGY | QUANTUM | HARTREE CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | CHEMISTRY, PHYSICAL | PRODUCT PAIR | CH STRETCHING EXCITATION | F+CH4 REACTION | SCATTERING | GEOMETRIC PHASE

Journal Article

JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 12/2012, Volume 137, Issue 24

The multi-layer extension of the multi-configurational time-dependent Hartree (MCTDH) approach is applied to the investigation of elementary bimolecular...

QUANTUM DYNAMICS | REACTION-RATES | THERMAL RATE CONSTANTS | POTENTIAL-ENERGY SURFACES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | REDUCED-DIMENSIONALITY | CHEMISTRY, PHYSICAL | ROTOR TARGET MODEL | CUMULATIVE REACTION PROBABILITY | ELECTRON-TRANSFER REACTIONS | TRANSITION-STATE THEORY | HYDROGEN ABSTRACTION REACTION

QUANTUM DYNAMICS | REACTION-RATES | THERMAL RATE CONSTANTS | POTENTIAL-ENERGY SURFACES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | REDUCED-DIMENSIONALITY | CHEMISTRY, PHYSICAL | ROTOR TARGET MODEL | CUMULATIVE REACTION PROBABILITY | ELECTRON-TRANSFER REACTIONS | TRANSITION-STATE THEORY | HYDROGEN ABSTRACTION REACTION

Journal Article

Chemical Physics, ISSN 0301-0104, 11/2018, Volume 515, pp. 279 - 286

The multi-configurational time-dependent Hartree (MCTDH) approach and its multi layer-extension facilitate accurate high-dimensional quantum dynamics...

WAVE-PACKET | QUANTUM DYNAMICS | MOLECULAR-DYNAMICS | INTEGRATION | ENVIRONMENT | ULTRAFAST | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | EQUATIONS | CHEMISTRY, PHYSICAL | RELAXATION | FORMULATION | EFFICIENT | Chemical Sciences | Physics

WAVE-PACKET | QUANTUM DYNAMICS | MOLECULAR-DYNAMICS | INTEGRATION | ENVIRONMENT | ULTRAFAST | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | EQUATIONS | CHEMISTRY, PHYSICAL | RELAXATION | FORMULATION | EFFICIENT | Chemical Sciences | Physics

Journal Article

JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 12/2015, Volume 119, Issue 50, pp. 12209 - 12217

Quasiclassical trajectories (QCT) have been employed to elucidate the effect of exciting the C-H bond in F + CHD3 collisions. The calculations were performed...

EXCITATION | METHANE | F+CD4 REACTION | POTENTIAL-ENERGY SURFACE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | F+CHD3 | REACTION DYNAMICS | PRODUCT PAIR CORRELATION | SCATTERING | F ATOM

EXCITATION | METHANE | F+CD4 REACTION | POTENTIAL-ENERGY SURFACE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | F+CHD3 | REACTION DYNAMICS | PRODUCT PAIR CORRELATION | SCATTERING | F ATOM

Journal Article

JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 03/2019, Volume 123, Issue 11, pp. 2286 - 2287

Journal Article

JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 11/2010, Volume 133, Issue 17

Initial state-selected reaction probabilities for the H+CH4 -> H-2+CH3 reaction are computed for vanishing total angular momentum by full-dimensional...

ITERATIVE DIAGONALIZATION | REACTION-RATES | DEPENDENT HARTREE APPROACH | THERMAL RATE CONSTANTS | POTENTIAL-ENERGY SURFACE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | REDUCED-DIMENSIONALITY | ROTOR TARGET MODEL | 4-DIMENSIONAL QUANTUM SCATTERING | CUMULATIVE REACTION PROBABILITY | HYDROGEN ABSTRACTION REACTION

ITERATIVE DIAGONALIZATION | REACTION-RATES | DEPENDENT HARTREE APPROACH | THERMAL RATE CONSTANTS | POTENTIAL-ENERGY SURFACE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | REDUCED-DIMENSIONALITY | ROTOR TARGET MODEL | 4-DIMENSIONAL QUANTUM SCATTERING | CUMULATIVE REACTION PROBABILITY | HYDROGEN ABSTRACTION REACTION

Journal Article

JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 02/2010, Volume 132, Issue 8

Full-dimensional quantum dynamics calculations for the H+CH4 -> H-2+CH3 reaction using curvilinear coordinates are presented. A curvilinear coordinate system...

THERMAL RATE CONSTANTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ROTOR TARGET MODEL | CUMULATIVE REACTION PROBABILITY | CH3+H-2 REACTION | TRANSITION-STATE THEORY

THERMAL RATE CONSTANTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ROTOR TARGET MODEL | CUMULATIVE REACTION PROBABILITY | CH3+H-2 REACTION | TRANSITION-STATE THEORY

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 02/2008, Volume 128, Issue 6, pp. 064108 - 064108-12

The multiconfigurational time-dependent Hartree (MCTDH) approach uses optimized sets of time-dependent basis functions, called single-particle functions, to...

WAVE-PACKET | QUANTUM-MECHANICAL CALCULATION | THERMAL RATE CONSTANTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | PROPAGATING WAVEPACKETS | CONICAL INTERSECTION | MCTDH METHOD | FILTER-DIAGONALIZATION METHODS | HYBRID APPROACH | ELECTRON-TRANSFER PROCESSES | REDUCED DIMENSIONALITY | Chemical Sciences | Physics

WAVE-PACKET | QUANTUM-MECHANICAL CALCULATION | THERMAL RATE CONSTANTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | PROPAGATING WAVEPACKETS | CONICAL INTERSECTION | MCTDH METHOD | FILTER-DIAGONALIZATION METHODS | HYBRID APPROACH | ELECTRON-TRANSFER PROCESSES | REDUCED DIMENSIONALITY | Chemical Sciences | Physics

Journal Article

JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 04/2013, Volume 138, Issue 16

A strategy for the fast evaluation of Shepard interpolated potential energy surfaces (PESs) utilizing graphics processing units (GPUs) is presented. Speed ups...

2-ELECTRON INTEGRAL EVALUATION | QUANTUM-CHEMISTRY CALCULATIONS | REACTION-RATES | DEPENDENT HARTREE APPROACH | THERMAL RATE CONSTANTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | REDUCED-DIMENSIONALITY | CHEMISTRY, PHYSICAL | ROTOR TARGET MODEL | CUMULATIVE REACTION PROBABILITY | ELECTRON-TRANSFER REACTIONS | TRANSITION-STATE THEORY

2-ELECTRON INTEGRAL EVALUATION | QUANTUM-CHEMISTRY CALCULATIONS | REACTION-RATES | DEPENDENT HARTREE APPROACH | THERMAL RATE CONSTANTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | REDUCED-DIMENSIONALITY | CHEMISTRY, PHYSICAL | ROTOR TARGET MODEL | CUMULATIVE REACTION PROBABILITY | ELECTRON-TRANSFER REACTIONS | TRANSITION-STATE THEORY

Journal Article

FARADAY DISCUSSIONS, ISSN 1359-6640, 12/2018, Volume 212, pp. 217 - 235

Natural reaction channels are defined by the singular value decomposition of the S-matrix and can be interpreted as pathways through the transition state of...

ITERATIVE DIAGONALIZATION | DEPENDENT HARTREE APPROACH | POTENTIAL-ENERGY SURFACE | RELATIVE REACTIVITY | CHEMISTRY, PHYSICAL | PRODUCT PAIR | TRANSITION-STATE | STRETCHING EXCITATION | CUMULATIVE REACTION PROBABILITY | QUANTUM CALCULATIONS | RATE-CONSTANT

ITERATIVE DIAGONALIZATION | DEPENDENT HARTREE APPROACH | POTENTIAL-ENERGY SURFACE | RELATIVE REACTIVITY | CHEMISTRY, PHYSICAL | PRODUCT PAIR | TRANSITION-STATE | STRETCHING EXCITATION | CUMULATIVE REACTION PROBABILITY | QUANTUM CALCULATIONS | RATE-CONSTANT

Journal Article

CHEMICAL PHYSICS, ISSN 0301-0104, 01/2017, Volume 482, pp. 106 - 112

Initial state-selected reaction probabilities for the H + CH4 -> H-2 + CH3 reaction on a recently developed potential energy surface which employs neutral...

QUANTUM DYNAMICS | ITERATIVE DIAGONALIZATION | DEPENDENT HARTREE APPROACH | RATE-CONSTANT CALCULATION | THERMAL RATE CONSTANTS | POTENTIAL-ENERGY SURFACES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | REDUCED-DIMENSIONALITY | CHEMISTRY, PHYSICAL | ROTOR TARGET MODEL | CUMULATIVE REACTION PROBABILITY | TRANSITION-STATE THEORY

QUANTUM DYNAMICS | ITERATIVE DIAGONALIZATION | DEPENDENT HARTREE APPROACH | RATE-CONSTANT CALCULATION | THERMAL RATE CONSTANTS | POTENTIAL-ENERGY SURFACES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | REDUCED-DIMENSIONALITY | CHEMISTRY, PHYSICAL | ROTOR TARGET MODEL | CUMULATIVE REACTION PROBABILITY | TRANSITION-STATE THEORY

Journal Article

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