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61.
The Raman scattering intensities of the NO2 symmetric stretching vibration band were investigated experimentally for some para and meta substituted nitrobenzenes. The excitation profiles obtained with the six excitation wavelengths from 457.9 to 514.5 nm were presented. The results were examined in terms of the Albrecht-Hutley's theory, and the electronic states involved in the preresonance Raman intensity enhancement were suggested. 相似文献
62.
H. Matsubara M. Takaki T. Uesaka S. Shimoura N. Aoi M. Dozono T. Fujii K. Hatanaka T. Hashimoto T. Kawabata S. Kawase K. Kisamori Y. Kikuch Y. Kubota C. S. Lee H. C. Lee Y. Maeda S. Michimasa K. Miki H. Miya S. Noji S. Ota S. Sakaguchi Y. Sasamoto T. Suzuki L. T. Tang K. Takahisa H. Tokieda A. Tamii K. Yako Y. Yasuda N. Yokota R. Yokoyama J. Zenihiro 《Few-Body Systems》2013,54(7-10):1433-1436
Spectroscopy for neutron-rich nuclei 9He and 12Be has been performed by means of heavy-ion double charge exchange (HIDCX) (18O, 18Ne) reaction on stable target nuclei 9Be and 12C, respectively. Several clear peaks in 12Be at low excitation energy region even above neutron separation energy have been observed in one-shot measurement, whereas no prominent signals of 9He have been observed owing to the small cross section. It is shown that the HIDCX reaction is a new powerful spectroscopic tool for study of unstable neutron-rich nuclei. 相似文献
63.
Y. Maeda T. Saito H. Miyasako T. Uesaka S. Ota S. Kawase T. Kikuchi H. Tokieda T. Kawabata K. Yako T. Wakasa S. Sakaguchi R. Chen H. Sakaguchi T. Shima T. Suzuki A. Tamii 《Few-Body Systems》2013,54(7-10):1311-1314
For the study of three nucleon force (3NF) effects in the intermediate energy region, the differential cross sections and the vector analyzing power A y were measured for the 2H(p, n) inclusive breakup reaction at 170 MeV. The polarized proton beam of 170 MeV was injected to the deuterated polyethylene (CD2) target and the energy of scattered neutrons were deduce by TOF method. The data was compared with the results of the Faddeev calculations with and without 3NFs. Concerning about the differential cross sections, we can see large discrepancies between the data and the calculations in the region where the energies of scattered neutrons are low, which are similar to the results of the 2H(p, p) inclusive breakup reaction at 250 MeV. 相似文献
64.
Recently, we introduced an orbital-invariant approximate coupled-cluster (CC) method in the spin-projection manifold. The multi-determinantal property of spin-projection means that the parametrization in the spin-extended CC (ECC) ansatz is nonorthogonal and overcomplete. Therefore, the linear dependencies must be removed by an orthogonalization procedure to obtain meaningful solutions. Multi-reference methods often achieve this by diagonalizing a metric of the equation system, but this is not feasible with ECC because of the enormous size of the metric, a consequence of the incomplete active space of the spin-projected Hartree–Fock reference. As a result, the applicability of ECC has been limited to small benchmark systems, for which the ansatz was shown to be superior to the configuration interaction and linearized approximations. In this article, we provide a solution to this problem that completely avoids the metric diagonalization by iteratively projecting out its null-space from the working equations. As the additional computational cost required for this iterative projection is only marginal, it greatly expands the application range of ECC. We demonstrate the potential of approximate ECC by studying the complete basis set limit of F2 and transition metal complexes such as NiO, Mn2, and [Cu2O2]2+ , which have all been hindered by the prohibitively large metric size. We also identify the potential inadequacy of the molecular orbitals given by spin-projected Hartree–Fock in some cases, and propose possible solutions. © 2018 Wiley Periodicals, Inc. 相似文献
65.
Seiichiro Onari Tetsuya Hata Yukio Tanaka Jun-ichiro Inoue 《Journal of Physics and Chemistry of Solids》2008,69(12):3307-3309
In order to clarify the tunneling spectroscopy in high-Tc cuprates, we study electronic state of the surface in the strongly correlated electron systems. First, we obtain Green's function of strongly correlated normal bulk system using the fluctuation exchange (FLEX) approximation. Next, we insert infinite potential into the bulk system and obtain Green's function of surface. We find that the density of states (DOS) in strongly correlated bulk systems are different from that on the surface, and the difference decreases as the magnitude of Coulomb interaction (U) increases. 相似文献
66.
67.
Kouzou Matsumoto Dr. Toru Tanaka Sota Kugo Takuya Inagaki Yoshikazu Hirao Dr. Hiroyuki Kurata Dr. Takeshi Kawase Dr. Takashi Kubo Dr. 《化学:亚洲杂志》2008,3(12):2024-2032
Tetrakis(bithienyl)methane and tetrakis(terthienyl)methane have been synthesized from tetrakis(2‐thienyl)methane by use of Suzuki–Miyaura coupling as a key reaction. Their trimethylsilyl (TMS) derivatives are also synthesized. X‐ray analysis reveals that each oligothiophene moiety tends to adopt anti‐conformations and show relatively small torsion angles between the adjacent thiophene rings. While the longest absorption maxima of these tetrakis(oligothienyl)methanes exhibit only a slight bathochromic shift compared to the corresponding linear oligothiophene derivative, tetrakis(bithienyl)methane and its TMS derivative exhibit an appreciable red‐shift in their fluorescence spectra. The intramolecular interaction between thienyl groups of tetrakis(2‐thienyl)methane is supported by DFT calculation. 相似文献
68.
Phenolcarboxylic acid antioxidants do not act in vivo as radical-scavengers in isolation, but rather together with GSH (glutathione), a coantioxidant, they constitute an intricate antioxidant network. Caffeic acid, p-coumaric acid, ferulic acid and chlorogenic acid with or without 2-mercaptoethanol (ME), as a substitute for GSH, was investigated by the induction period (IP) method for polymerization of methyl methacrylate (MMA) initiated by thermal decomposition of 2,2'-azobisisobutyronitrile (AIBN, a source of alkyl radicals, R(.)) and benzoyl peroxide (BPO, a source of peroxy radicals, PhCOO(.)) using differential scanning calorimetry (DSC). Upon PhCOO(. )radical scavenging, the stoichiometric factors (n, number of free radical trapped by one mole of antioxidant) for caffeic acid, ferulic acid, p-coumaric acid and chlorogenic acid were 2.4, 1.8, 1.7 and 0.9, whereas upon R(.) radical scavenging, the corresponding values were 1.3, 1.2, 1.0 and 0.8, respectively. Antioxidants with n values close to 2 suggest the stepwise formation of semiquinone radicals and quinones. By contrast, those with n values close to 1 suggest the formation of dimers after single-electron oxidation, possibly due to recombination of corresponding aryloxy radicals. The ratio of the rate constant of inhibition to that of propagation (k(inh)/k(p)) declined in the order chlorogenic acid > p-coumaric acid > ferulic acid > caffeic acid. The ratio of the observed IP for the phenolcarboxylic acid/2-mercapto-ethanol (ME) mixture (1:1 molar ratio) (A) to the calculated IP (the simple sum of phenol acid antioxidant and ME) (B) was investigated. Upon R(.) scavenging, the caffeic acid or p-coumaric acid/ME mixture was A/B > 1, particularly the former was 1.2, suggesting a synergic effect. By contrast, upon PhCOO(.) scavenging, the corresponding mixture was A/B < 1, particularly the latter was 0.7, suggesting an antagonistic effect. Upon both radicals scavenging, the A/B for the ferulic acid or chlorogenic acid/ME mixture was approximately 1. The reported beneficial antioxidant, anti-inflammatory and anticancer effects of caffeic acid and p-coumaric acid may be related to their prooxidant-antioxidant balance in the presence of GSH. 相似文献
69.
Full explicitly correlated F12 coupled cluster theory with single and double excitations and with Slater-type geminal as a correlation factor is introduced and implemented within the standard approximation. The variant "C" that does not require integrals over the commutator between the kinetic operator and the correlation factor has been used. All the necessary integrals are analytically calculated. With variant C also, first results are reported for the correlation factor being the interelectronic distance coordinate, i.e., for original R12 method. Calculations have been performed for a set of eight molecules including CH(2)((1)A(1)), CH(4), NH(3), H(2)O, HF, CO, N(2), and F(2), as well as for the constituting atoms. Atomization energies are reported too. 相似文献
70.
Kadoma Y Kumada W Asai Y Sugita Y Yokoe I Fujisawa S 《Molecules (Basel, Switzerland)》2007,12(8):1836-1844
The reaction products in the presence of Lewis acid of isoeugenol (1) with ethanethiol, thiophenol, 2-mercaptothiazoline or 2-mercapto-1-methylimidazole (ISO-S1-ISO-S-4) were obtained. The radical-scavenging activity of these compounds was investigated using the induction period method for polymerization of methyl methacrylate (MMA) initiated by thermal decomposition of 2,2'-azobisisobutyronitrile (AIBN) and benzoyl peroxide (BPO) and monitored by differential scanning calorimetry (DSC). For BPO, the stoichiometric factor (number of free radicals trapped by one mole of antioxidant moiety, n) declined in the order isoeugenol (1.8) > ISO-S-1 (1.6) > ISO-S-2 (1.2) > ISOS- 3 (0.9) > ISO-S-4 (0.3), whereas for AIBN, their n values were about 1, except for ISOS- 3 (0.6). The ratio of the rate constant of inhibition to that of propagation (k(inh)/k(p)) for BPO declined in the order ISO-S-4 (56) > ISO-S-3 (15) > ISO-S-2 (11) >ISO-S-1 (9) > isoeugenol (8). Similarly, for AIBN the k(inh)/k(p) of the reaction products (33-57) was greater than that of isoeugenol (31). The reaction products of isoeugenol with a SH group showed greater inhibition rate constants (kinh) than the parent compound isoeugenol. 相似文献