We have exploited the fully time-dependent Born-Oppenheimer approximation to develop time-dependent potential energy surfaces for the lowest two states of H(2)(+) in the presence of intense, time-varying, few-cycle laser fields of 2-8 fs duration. Quantum dynamics are explored on these field-dressed, time-dependent potentials. Our results show that the potential well in the lowest-energy state of H(2)(+) (i) collapses as the laser pulse reaches its peak amplitude and (ii) regains its form on the trailing edge of the pulse, and (iii) the trapped nuclear wavepacket has a higher probability of leaking out from the well in the case of longer laser pulses. The carrier envelope phase is found to have negligible effect on the nuclear dynamics.
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http://dx.doi.org/10.1021/jp305712d | DOI Listing |
J Phys Chem A
January 2025
State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.
The quantum transition state framework was developed to calculate the reaction path-resolved scattering matrix for atom-diatom reactions in hyperspherical (APH) coordinates. This approach allows for simply and directly calculating the reaction path-resolved scattering matrix, especially when the encircling reaction path is negligible. It could be used to determine the reactivities of specific pathways in a chemical reaction, providing insights into phenomena such as geometric phase effects.
View Article and Find Full Text PDFMikrochim Acta
January 2025
Guizhou Province, Qianzhi Mingguang Soaphorn Rice Processing Base, Zhijin County, Maochang Town, Bijie CityBijie City, 552103, China.
A smartphone-based non-invasive method was developed for salivary uric acid detection using Gleditsia Sinensis carbon dots (GS-CDs). The GS-CDs synthesized by the one-pot hydrothermal method emitted blue fluorescence at a maximum excitation wavelength of 350 nm and had good fluorescence stability in the presence of different ions, while showing selectivity to uric acid solution. The ability of uric acid (UA) to quench the fluorescent substances present in the GS-CDs, was confirmed through HPLC-FLD and LC-MS, FTIR and XPS.
View Article and Find Full Text PDFACS Nano
January 2025
Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, United States.
The structure and dynamics of water at charged graphene interfaces fundamentally influence molecular responses to electric fields with implications for applications in energy storage, catalysis, and surface chemistry. Leveraging the realism of the MB-pol data-driven many-body potential and advanced path-integral quantum dynamics, we analyze the vibrational sum frequency generation (vSFG) spectrum of graphene/water interfaces under varying surface charges. Our quantum simulations reveal a distinctive dangling OH peak in the vSFG spectrum at neutral graphene, consistent with recent experimental findings yet markedly different from those of earlier studies.
View Article and Find Full Text PDFJ Am Chem Soc
January 2025
Materials Department, University of California, Santa Barbara, Santa Barbara, California 93106, United States.
The insulating transition metal nitride CaCrN consists of sheets of triangular [CrN] units with symmetry that are connected via quasi-1D zigzag chains. Due to strong covalency between Cr and N, Cr ions are unusually low-spin, and = 1/2. Magnetic susceptibility measurements reveal dominant quasi-1D spin correlations with very large nearest-neighbor antiferromagnetic exchange = 340 K and yet no sign of magnetic order down to = 0.
View Article and Find Full Text PDFNano Lett
January 2025
Department of Chemistry, University of Rochester, Rochester, New York 14627, United States.
Recent experiments have shown that exciton transport can be significantly enhanced through hybridization with confined photonic modes in a cavity. The light-matter hybridization generates exciton-polariton (EP) bands, whose group velocity is significantly larger than the excitons. Dissipative mechanisms that affect the constituent states of EPs, such as exciton-phonon coupling and cavity loss, have been observed to reduce the group velocities in experiments.
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