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991.
Torsional states caused by vibrations of hydroxyl groups in the methanediol molecule and its two deuterated analogues – DO(CH2)OH and DO(CH2)OD were analysed at MP2/cc-pVTZ and CCSD(T)/cc-pVQZ levels of theory. In the first case, 2D PES and 2D surfaces of kinematic coefficients were calculated with geometry optimisation for all other geometric parameters, and in the second case, only the energy of optimised configurations at the MP2/cc-pVTZ level of theory was determined. Then 2D PES was recounted to the complete basis set (CBS) limit by extrapolating the results of calculations at the MP2/cc-pVTZ and MP2/cc-pVQZ levels of theory The calculated values were then averaged over four equivalent points on the coordinate plane. Hamiltonian matrices were constructed using DVR and Fourier methods. After their subsequent diagonalization, the energies of the stationary torsional states were computed. Their classification by C2V(M) and CS(M) molecular symmetry groups has been performed. The splitting values due to the tunnelling of the thirty most deeply located torsional states in the three studied molecules were also determined. The torsional states, internal rotation barriers, and tunnelling frequencies in the molecules of methanediol and hydrogen trioxide were compared. 相似文献
992.
Optics and Spectroscopy - A method that allows modeling the scattering characteristics of bodies of arbitrary geometry has been proposed on the basis of the method of continued boundary conditions.... 相似文献
993.
Yamshchikov V. M. Rogachev V. G. Kudryashov E. A. Kachalin G. N. 《Optics and Spectroscopy》2020,128(8):1182-1186
Optics and Spectroscopy - The population kinetics of a two-level system has been theoretically investigated taking into account the transfer of spontaneous radiation under continuous optical... 相似文献
994.
Optics and Spectroscopy - A rigorous theory of radiation of an elementary dipole that is located either on the boundary of a plane-layered structure or inside it is considered. For a particular... 相似文献
995.
Putilin A. N. Morozov A. V. Kopenkin S. S. Dubynin S. E. Borodin Yu. P. 《Optics and Spectroscopy》2020,128(11):1828-1836
Optics and Spectroscopy - Main properties of holographic waveguide periscopic multiplexors of the exit pupil of optical systems of augmented reality displays are considered. Limitations in the... 相似文献
996.
Optics and Spectroscopy - The influence of symmetry breaking caused by charge transfer in excited quadrupole molecules of the D-π-A-π-D or A-π-D-π-A type, where A and D are the... 相似文献
997.
Venevtsev I. D. Muslimov A. E. Zadorozhnaya L. A. Lavrikov A. S. Rodnyi P. A. Kanevsky V. M. 《Optics and Spectroscopy》2020,128(11):1784-1788
Optics and Spectroscopy - We investigated the morphology and luminescent properties of ZnO tetrapod powders with copper and gold admixtures, obtained by carbothermal pyrolysis. A broad band in the... 相似文献
998.
Vol’pyan O. D. Denisyuk I. Yu. Obod Yu. A. Fokina M. I. Ignat’eva Yu. A. Sheklanova E. B. 《Optics and Spectroscopy》2020,128(11):1870-1872
Optics and Spectroscopy - Methods of preparation of single-crystal 4-N,N-dimethylamino-4′-N′-methyl stilbazolium tosylate (DAST) films with a thickness of several micrometers, designed... 相似文献
999.
Tereshchenko E. D. Cherniakov S. M. Yurik R. Yu. Rietveld M. T. Häggström I. 《Radiophysics and Quantum Electronics》2020,62(10):667-676
Radiophysics and Quantum Electronics - We present the results of comparing the total electron content measurements based on GLONASS satellite signals and the EISCAT UHF incoherent scatter radar... 相似文献
1000.
Luis P. Castro Rita C. Guerra Nguyen Minh Tuan 《Mathematical Methods in the Applied Sciences》2020,43(7):4835-4846
We propose four new convolutions exhibiting convenient factorization properties associated with two finite interval integral transformations of Fourier-type together with their norm inequalities. Moreover, we study the solvability of a class of integral equations of Wiener-Hopf plus Hankel type (on finite intervals) with the help of the factorization identities of such convolutions. Fourier-type series are used to produce the solution formula of such equations, and a Shannon-type sampling formula is also obtained. 相似文献