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141.
Peter Scharfenberg 《Theoretical chemistry accounts》1980,58(1):73-79
A simple classification scheme is proposed for critical points, based only on rankr and signatures of the (n,n)-matrixG of harmonic force constants. The determination ofr ands, e.g. by the well-known factorizationG=L
T
gL (L: triangular matrix,g: diagonal matrix), has several theoretical as well as practical (computational) advantages over the inspection of eigenvalues ofG, so far used in quantum chemistry. The eigenvalues are sufficient butnot necessary for a classification whereas rank and signature are the only necessary and sufficient prerequisites for solving the task. For the purpose of presenting a working example, by calculating only a 2×2 torque constant matrix, it is shown that the coplanar ethylbenzene is unstable in the CNDO/2 picture. 相似文献
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In this paper, the photochemistry of glyoxal–hydroxylamine (Gly–HA) complexes is studied using FTIR matrix isolation spectroscopy and ab initio calculations. The irradiation of the Gly–HA complexes with the filtered output of a mercury lamp (λ > 370 nm) leads to their photoconversion to hydroxyketene–hydroxylamine complexes and the formation of hydroxy(hydroxyamino)acetaldehyde with a hemiaminal structure. The first product is the result of a double hydrogen exchange reaction between the aldehyde group of Gly and the amino or hydroxyl group of HA. The second product is formed as a result of the addition of the nitrogen atom of HA to the carbon atom of one aldehyde group of Gly, followed by the migration of the hydrogen atom from the amino group of hydroxylamine to the oxygen atom of the carbonyl group of glyoxal. The identification of the products is confirmed by deuterium substitution and by MP2 calculations of the structures and vibrational spectra of the identified species. 相似文献
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147.
A set of new multi-component matrix Lie algebra is constructed, which is devoted to obtaining a new loop algebra A-2M. It follows that an isospectral problem is established. By making use of Tu scheme, a Liouville integrable multi-component hierarchy of soliton equations is generated, which possesses the multi-component Hamiltonian structures. As its reduction cases, the multi-component C-KdV hierarchy is given. Finally, the multi-component integrable coupling system of C-KdV hierarchy is presented through enlarging matrix spectral problem. 相似文献
148.
In this paper, a quantum secure direct communication protocol using ensembles with the same density matrix is proposed. The two communication parties can realize the message transmission using this method through a quantum channel, each bit of information can be transmitted using an ensemble and read out through global measurement.The eavesdropping behavior can be detected through the channel diagnoses. 相似文献
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在关于交换环的高层正点定理和高层非负点定理的基础上,在交换环范畴中进一步建立了所谓的高层零点定理。同时,针对交换环上矩阵,获得了关于交换环上矩阵的高层正点定理,高层零点定理和高层非负点定理。该点定理可看作是关于交换环上矩阵的通常点定理的一种推广。 相似文献