搜索结果: 1-13 共查到“化学物理学 molecular”相关记录13条 . 查询时间(0.107 秒)
Unphysical artifacts are responsible for molecular orientation with half-cycle pulses
Unphysical artifacts molecular orientation half-cycle pulses Chemical Physics
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2012/5/31
Sub-cycle electromagnetic pulses in the Terahertz region are considered to be one of the best ways to orient molecules. The simplest option corresponds to half-cycles pulses in the sudden regime, for ...
Decoding Pure Rotational Molecular Spectra for Asymmetric Molecules
Pure Rotational Molecular Spectra Asymmetric Molecules Chemical Physics
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2012/4/24
In this paper we demonstrate how asymmetric molecular rotational spectra may be introduced to students both "pictorially" and with simple formulae. It is shown that the interpretation of such spectra ...
Photo-driven Molecular Wankel Engine B$_{13}^+$
Photo-driven Molecular Wankel Engine Chemical Physics
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2012/4/20
We report a molecular Wankel motor, the dual-ring structure B13+, driven by circularly-polarized infrared electromagnetic radiation, under which a guided uni-directional rotation of the outer ring is ...
Pulsed rotating supersonic source used with merged molecular beams
Pulsed rotating supersonic source merged molecular beams Chemical Physics
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2012/4/19
We describe a pulsed rotating supersonic beam source, evolved from an ancestral device [M. Gupta and D. Herschbach, J. Phys. Chem. A 105, 1626 (2001)]. The beam emerges from a nozzle near the tip of a...
Multiscale QM/MM Molecular Dynamics Study on the First Steps of Guanine-Damage by Free Hydroxyl Radicals in Solution
Multiscale QM/MM Molecular Dynamics Study First Steps Guanine-Damage Free Hydroxyl Radicals Solution
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2012/2/29
Understanding the damage of DNA bases from hydrogen abstraction by free OH radicals is of particular importance to reveal the effect of hydroxyl radicals produced by the secondary effect of radiation....
A new parametrizable model of molecular electronic structure
parametrizable molecular electronic structure
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2011/9/6
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over a...
High Resolution Crossed Molecular Beams Study on the F+HD→DF+H Reaction at Collision Energy of 8.19-18.98 kJ/mol
F+HD→DF+H Crossed molecular beam Rydberg tagging
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2012/4/5
The crossed beams scattering dynamics of the F+HD→DF+H reaction have been studied at collision energies ranging from 8.19 kJ/mol to 18.98 kJ/mol using the high resolution H-atom Rydberg tagging time-o...
All-atom Molecular Dynamics Simulationsand NMR Spectroscopy Study on Interactions and Structures in N-Glycylglycine Aqueous Solution
All-atom simulation Temperature-dependent NMR N-glycylglycine aqueous solution Hydrogen bond
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2012/4/5
All-atom molecular dynamics (MD) simulation and the NMR spectra are used to investi-gate the interactions in N-glycylglycine aqueous solution. Different types of atoms exhibit different capability in ...
High Resolution Crossed Molecular Beams Study on the F+HD→HF+D Reaction at Collision Energy of 5.43?18.73 kJ/mol
F+HD→HF+D Crossed molecular beam Rydberg tagging Reactive reso-nance
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2012/4/5
The dynamics of F+HD→HF+D reaction has been studied at ten collision energies rang-ing from 5.43 kJ/mol to 18.73 kJ/mol using high-resolution H/D atom Rydberg tagging time-of-flight method. Product vi...
The Quantified NTO Analysis for the Electronic Excitations of Molecular Many-Body Systems
the Electronic Excitations Molecular Many-Body Systems
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2011/9/5
We show that the origin of electronic transitions of molecular many-body systems can be revealed by a quantified natural transition orbitals (QNTO) analysis and the electronic excitations of the total...
Supersymmetry identifies molecular Stark states whose eigenproperties can be obtained analytically
orientation, alignment, Stark e ect, combined elds, induced-dipole interaction, supersymmetry in quantum mechanics, shape-invariance, Schrodinger equation, exact solvability, analytic wavefu
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2011/9/5
We made use of supersymmetric (SUSY) quantum mechanics to nd a condition under which the Stark e ect problem for a polar and polarizable closed-shell diatomic molecule subject to collinear electrosta...
Molecular photodissociation
Molecular photodissociation
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2011/9/14
Photodissociation is the dominant removal process of molecules in any region exposed to intense ultraviolet (UV) radiation. This includes diffuse and translucent interstellar clouds, dense photon-domi...
Evaluation of Phonon-level Density of UO2 by Molecular Dynamics Simulation
Molecular dynamics Phonon-level density Velocity auto-correlation function Uranium dioxide
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2012/4/5
Molecular dynamics calculation of UO2 in a wide temperature range are presented and dis-cussed. The calculated lattice parameters, mean square displacements, and dynamic prop-erty of phonon-level dens...