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A four-dimensional, analytic potential energy surfaces (PES) for CH3F-He that explicitly incorporates its dependence on the Q3 C-F stretch normal-mode coordinate of the CH3F monomer have been obtained by least-squares fitting new ab initio interaction energies to a new four-dimensional Morse/Long-Range1,2 (4D-MLR)
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Solar water-splitting with organic chromophores is one of the most encouraging ways for hydrogen production.In this study, the photochemistry of a two-step homolytic dissociation of water with organic
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Applying quantum mechanics and molecular dynamics simulation methods, we designed several efficient organic functional materials for energy and environmental applications.First, we combined the quantu
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The Origin of the High Regioselective Copper-Catalyzed Benzylic C-H Amination by N-Fluorobenzenesulf
Transition-metal-catalyzed C-H bond functionalizations are of great synthetic and theoretical values.1 Direct C(sp3)-H animation has led to significant results since the discovery of metal nitrenoids,
Mechanisms for the Gaseous Hydrolysis of Thionyl Tetrafluoride (SOF4) to Form Sulfuryl Fluoride (SO2
SO2F2 plays important roles in the gas-insulated switchgear (GIS) equipment because it has been widely used as the characteristic gas in discharge diagnostics.However, the mechanism for the formation
Theoretical calculations of dehydrogenation and dehydration reactions of formic acid on the α-Al2O3(
Alumina is used extensively as a substrate for heterogeneous catalysis.Formic acid is the potential source of H2 for fuel cells.The dehydrogenation/dehydration reactions of formic acid on α-Al2O3(0001
Interplay between Halogen Bonds and Aromatic π Interactions: A Combined Theoretical and Crystallogra
Mutual Influence between halogen bonds and aromatic π interactions, such as ion-π,lone pair-π,π-π stacking and X-π interactions, were systematically investigated by means of correlated an initio and d
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Absorption spectra involving multiple excited states: Approximate methods based on the mixed quantum
We investigate the calculation of absorption spectral based on the mixed quantum classical Liouville equation (MQCL) methods.It has been shown previously that, for a single excited state, an averaged
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A comparison of geometric parameters from the PBE-based double hybrid functional PBE0-DH, PBE0-2 and
We present a systematic investigation on the optimized geometric parameters for covalently bonded molecules, nonbonded intermolecular complexes and transition state structures from three PBE[1] (Perde
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In recent years, the existence of heavy metal ions (HMIs) in drinking water has attracted increasing concern due to their direct adverse impact on human health and the environment.Very recently, nanos
We investigate the applicability of the Ehrenfest and surface hopping methods to calculate electron transfer rates using the spin-boson model with different parameters.Rate constants are obtained from