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The electronic second hyperpolarizability γ of the carbon tetrachloride molecule is calculated by the ab initio molecular orbital method considering electron correlation with large basis sets. The static electronic γ value with the CCSD(T) method is 1.65 times the Hartree-Fock value, indicating a considerable electron correlation effect. Taking account of the frequency dispersion and vibrational effects, we estimate the most probable theoretical γ value at 800 nm to be around 17900au (9.0 × 10?36 esu). On the other hand, the experimental value recently observed by optical Kerr effect method is 10.6 × 10?36 esu at 800nm. It is concluded that the major part of the experimental χ(3) value of carbon tetrachloride can account for the static electronic hyperpolarizability.  相似文献   
2.
The molecular second hyperpolarizabilities γ of cationic 3- or 4-substituted pyridine derivatives have been investigated. The γ values are calculated by an ab initio molecular orbital (MO) method at correlated levels including CCSD(T). The magnitude of γ for the pyridinium cation is shown to be smaller than that of pyridine. It is found that γ for the pyridinium cation changes dramatically with substitution, whereas γ for neutral pyridine does not show such large substituent effects. This remarkable substituent effect on γ of cationic pyridine derivatives is one of the special features of cationic species.  相似文献   
3.
Primary fields of the q-deformed Virasoro algebra are constructed. Commutation relations among the primary fields are studied. Adjoint actions of the deformed Virasoro current on the primary fields are represented by the shift operator f(x) = f(x). Four point functions of the primary fields enjoy the connection formula associated with the Boltzmann weights of the fusion Andrews–Baxter–Forrester model.  相似文献   
4.
Abstract— Effect of red-light irradiation on the medium pH at 10d?C was measured and compared among unbuffered solutions of the 121-kDa native pea (Pisum sativum cv. Alaska) phytochrome and its 114- and 62-kDa fragments in a red-light-absorbing form (Pr), all of which converted to far-red-light-absorbing form (Pfr) on red-light irradiation. Red-light irradiation induced alkalinization in the solutions of the phytochrome and the fragments in the pH range 6.6-7.2 and 6.2-7.8, respectively. The amount of protons taken up by the 121-kDa phytochrome was less than one half of that of the 114-kDa fragment. Red-light irradiation induced acidification in the solutions of the 114- and the 62-kDa fragments above pH 7.8. In the solutions of the 121-kDa phytochrome, however, the irradiation induced no pH change at pH 7.2-8.2, and only a slight acidification at pH 8.2-8.7, which may be ascribed to a small amount of contamination from the 114-kDa fragment. All these red-light-induced pH changes were reversible following exposure to far-red light. The 7-kDa polypeptide(s) of the native 121-kDa phytochrome, which is lacking in the 114-kDa fragment, thus, prohibited proton transfer between phytochrome and the medium. A red-light-induced pH change was also measured in unbuffered solutions of the 39-kDa fragment of the phytochrome and of the 114-kDa fragment in the presence of 0.8 mM soyasaponin I. The 39-kDa fragment showed partially photoreversible conversion between a spectral form having an absorption maximum at 659 nm (P659) and a bleached form, P***. The 114-kDa fragment in the presence of the saponin showed a photoreversible conversion between P65V and Pb,. Exposure of P659 from the 39-kDa fragment and from the 114-kDa fragment in the presence of the saponin to red light, caused acidification of the medium in the pH range 6.8-8.8 and 7.2-9.0, respectively, but no change at pH 6.2-6.8 and 6.4-7.2, respectively. The acidification of the latter was reversible following a far-red-light irradiation, but that of the former was only partially photoreversible. Proton uptake of phytochrome was inhibited by tryptic degradation to the 39-kDa fragment and also by the presence of the saponin. Only proton release was observed during the photoconversion from P659 and P***hl. It is suggested that a phytochrome molecule has possible site(s) for both proton release and for uptake and that the proton release reaction may be correlated to the photoconversion process(es) prior to the bleached intermediate (I***) of phytochrome.  相似文献   
5.
An Algorithm for Strictly Convex Quadratic Programming with Box Constraints   总被引:1,自引:0,他引:1  
1IntroductionWeconsiderastrictlyconvex(i.e.,positivedefinite)quadraticprogrammingproblemsubjecttoboxconstraints:t-iereA=[aij]isannxnsymmetricpositivedefinitematrix,andb,canddaren-vectors.Letg(x)bethegradient,Ax b,off(x)atx.Withoutlossofgeneralityweassumebothcianddiarefinitenumbers,ci相似文献   
6.
Static molecular second hyperpolarizabilities γ of several donor-π-acceptor molecules have been examined using an ab initio molecular orbital (MO) method to evaluate the effects of substituents and molecular distortion on γ. It was found that γ values of the donor-π-acceptor compounds are affected by the degree of π electron delocalization more than the donor or acceptor strength of the substituents. Also it was found that contributions from higher order excitation process are not negligible for γ values of the donor-π-acceptor molecules.  相似文献   
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