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A discussion is given of the relation between the maximum functionaltheorem and Schwinger's variational principle, and it is shownthat the bound given by Schwinger's principle is better thanor the same as that given by the maximum functional theorem. 相似文献
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Dr. Michał Turowski Urszula Szczepaniak Dr. Thomas Custer Dr. Marcin Gronowski Prof. Robert Kołos 《Chemphyschem》2016,17(24):4068-4078
The results of a study devoted to the electronic spectroscopy of gaseous, solid, and cryogenic matrix‐isolated methylcyanodiacetylene (CH3C5N) are reported. UV absorption and optical phosphorescence spectra of the compound are described here for the first time, and the corresponding vibronic assignments are proposed. UV absorption, studied directly or through the excitation of phosphorescence, revealed the 1E‐‐ 1A1 system, very weak 1A2– 1A1 bands, and a strong, broad absorption feature, tentatively identified as 1E– 1A1. Spectral measurements were assisted by quantum chemical calculations at the DFT and ab initio (coupled cluster) levels of theory. 相似文献
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Urszula Szczepaniak Dr. Michał Turowski Dr. Thomas Custer Dr. Marcin Gronowski Dr. Nicolas Kerisit Dr. Yann Trolez Prof. Robert Kołos 《Chemphyschem》2016,17(19):3047-3054
A spectroscopic study combining IR absorption and Raman scattering is presented for methylcyanodiacetylene (CH3C5N). Gas‐phase, cryogenic matrix‐isolated, and pure solid‐phase substance was analyzed. Out of 16 normal vibrational modes, 14 were directly observed. The analysis of the spectra was assisted by quantum chemical calculations of vibrational frequencies, IR absorption intensities, and Raman scattering activities at density functional theory and ab initio levels. Previous assignments of gas‐phase IR absorption bands were revisited and extended. 相似文献
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Van Zandt LL 《Physical review letters》1986,57(16):2085-2087
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Following the variational principles for linear initial valueproblems associated with the wave and heat conduction equationsdiscussed by Gurtin and Leitmann and using time convolutionsit is shown that general variational principles exist for theseproblems with sources on the boundaries and within the regionunder consideration. 相似文献