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Publikováno v:
J Chem Phys
The molecular dipole moment is strongly coupled to molecular geometry among different phases, conformational states, intermolecular interaction energy, and vibrational spectroscopy. Our previous inclusion of geometry dependent charge flux into the at
Autor:
S. Grebenkin, V. M. Syutkin
Publikováno v:
The Journal of chemical physics. 155(16)
Irradiation of azobenzene-containing polymer materials with light causes cis–trans isomerization and reorientation of azobenzene moieties and thereby changes in the optical properties of the materials. In this study, the film of poly(ethyl methacry
Publikováno v:
The Journal of chemical physics. 155(15)
The multi-configuration electron–nuclear dynamics for open shell systems with a spin-unrestricted formalism is described. The mean fields are evaluated using second-order reduced density matrices for electronic and nuclear degrees of freedom. Appli
Publikováno v:
The Journal of chemical physics. 155(13)
The protonated HCl dimer and trimer complexes were prepared by pulsed discharges in supersonic expansions of helium or argon doped with HCl and hydrogen. The ions were mass selected in a reflectron time-of-flight spectrometer and investigated with ph
Publikováno v:
The Journal of chemical physics. 155(12)
We demonstrate experimentally a method of all-optical selective rotational control in gas mixtures. Using an optical centrifuge-an intense laser pulse whose linear polarization rotates at an accelerated rate, we simultaneously excite two different mo
Publikováno v:
Journal of Chemical Physics, 155(12):124310. AMER INST PHYSICS
We theoretically investigate the possibility to use single-object spectroscopy to probe size variations of the bacteriochlorophyll aggregates inside chlorosomes. Chlorosomes are the light-harvesting organelles of green sulfur and non-sulfur bacteria.
Publikováno v:
The Journal of chemical physics. 155(12)
Acetonitrile (AN), as an organic solvent, has a wide range of applications. The C≡N stretching vibration mode (ν2) and the combination mode (ν3 + ν4) are coupled by Fermi resonance (FR). In this work, the phase transition and the interaction mec
Publikováno v:
The Journal of chemical physics. 155(12)
The field of cluster science is drawing increasing attention due to the strong size and composition-dependent properties of clusters and the exciting prospect of clusters serving as the building blocks for materials with tailored properties. However,
Publikováno v:
Journal of chemical physics online 155 (2021): 114102-1–114102-15. doi:10.1063/5.0060538
info:cnr-pdr/source/autori:Jana S.; Myneni H.; Smiga S.; Constantin L.A.; Samal P./titolo:Benchmark test of a dispersion corrected revised Tao-Mo semilocal functional for thermochemistry, kinetics, and noncovalent interactions of molecules and solids/doi:10.1063%2F5.0060538/rivista:Journal of chemical physics online/anno:2021/pagina_da:114102-1/pagina_a:114102-15/intervallo_pagine:114102-1–114102-15/volume:155
info:cnr-pdr/source/autori:Jana S.; Myneni H.; Smiga S.; Constantin L.A.; Samal P./titolo:Benchmark test of a dispersion corrected revised Tao-Mo semilocal functional for thermochemistry, kinetics, and noncovalent interactions of molecules and solids/doi:10.1063%2F5.0060538/rivista:Journal of chemical physics online/anno:2021/pagina_da:114102-1/pagina_a:114102-15/intervallo_pagine:114102-1–114102-15/volume:155
In the density functional theory, dispersion corrected semilocal approximations are often used to benchmark weekly interacting finite and extended systems. Here, the focus is on providing a broad overview of the performance of D3 dispersion corrected
Autor:
Zack Lasner, John M. Doyle, Chaoqun Zhang, Benjamin Augenbraun, Nathaniel B. Vilas, Lan Cheng
Publikováno v:
The Journal of chemical physics. 155(9)
We report a generally applicable computational and experimental approach to determine vibronic branching ratios in linear polyatomic molecules to the $10^{-5}$ level, including for nominally symmetry forbidden transitions. These methods are demonstra