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Quantifying quantum entanglement via machine learning models

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Communications in theoretical Physics 2024年第7期76卷 52-56页

作者： changchun Feng Lin Chen LMIB(Beihang university) Ministry of EducationBeijing 100191China School of Mathematical Sciences Beihang UniversityBeijing 100191China International Research institute for Multidisciplinary Science Beihang UniversityBeijing 00191China

Quantifying entanglement measures for quantum states with unknown density matrices is a challenging *** learning offers a new perspective to address this *** training machine learning models using experimentally measurable data,we can predict the target entanglement *** this study,we compare various machine learning models and find that the linear regression and stack models perform better than *** investigate the model's impact on quantum states across different dimensions and find that higher-dimensional quantum states yield better ***,we investigate which measurable data has better predictive power for target entanglement *** correlation analysis and principal component analysis,we demonstrate that quantum moments exhibit a stronger correlation with coherent information among these data features.

关键词： quantum information entanglement predict machine learning coherence

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Electronic Structures and Spectra of the Bases and Base Pairs of Nucleic Acids

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Chemical Research in Chinese Universities 1992年第2期8卷 89-95页

作者： WANG Zhi-zhong and BAI Ya-wen (institute of theoretical chemistry, jilin university, changchun, 130023)

The present paper covers electronic structures and spectra of the bases and the base pairs of nucleic acids calculated by using the INDO/S method. For free bases we give the energy levels of ground states and transition energies of low-lying excited states and discuss the band characters. The results indicate that the calculated spectra are in good agreement with experimental values. On the other hand, our calculations for A-T and G-C pairs are very beneficial to understanding hydrogen bond properties of these pairs.

关键词： Bases and base pairs of nucleic acid Electronic structures and spectra,INDO/S

Anharmonic oscillator model of overtone spectra for D_(3h) symmetry molecules

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Chinese Journal of chemistry 1991年第4期9卷 289-296页

作者： WANG,Yi-Fei LIANG,Ying-Qiu TANG,Ao-Qing institute of theoretical chemistry,jilin university,changchun,130023 institute of theoretical chemistry Jilin University Changchun 130023

The bond stretching vibrations of XF_5 molecules with D_(3h)symmetry are treated computa- tionally on the Morse oscillator model in which the bond oscillators are coupled *** calculation involves four parameters for two types of Morse potential and three parameters for the kinetic-energy,potontial coupling *** eigenvalue formula for overtone and combination states up to three are presented and can be used to predict all the vibrational energylevels from local mode molecules through normal mode *** PF_5,AsF_5 and VF_5,the coupled Morse oscillator model gives a prediction in good agreement with the experimental data.

关键词： mode Anharmonic oscillator model of overtone spectra for D symmetry molecules

Ab Initio Studies on the [Os(PR_3)_4H(H_2)]^+ System

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Chemical Research in Chinese Universities 1993年第4期9卷 339-344页

作者： LI Xue-kui and SUN Chia-zhong (institute of theoretical chemistry, jilin university, changchun, 130023)Keiji Morokuma (institute for Molecular Science, Myodaiji, Okazaki 444. Japan)

The [Os(PH3)4H(H2)]+ system was studied using the Gaussian 88 and the energy gradient technique at the restricted Hartree-Fock level under the effective core potential (ECP) approximation. The two different isomers of complex [Os(PH3)4H (H2)] (cis and trans) were optimized, and several orientations of the hydrogen molecule were considered for the cis isomer. When the hydride is placed in the cis position and oriented suitably, there is a strongly attractive effect between it and the molecular hydrogen.

关键词： Dihydrogen complexes Isomer Effective core potential

DFT evaluation of the electronic structures and spectroscopic properties of the self-assembled [Pt_2M_4(C≡CH)_8](M=Cu,Ag) clusters

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Science China chemistry 2009年第11期52卷 1954-1960页

作者： BAI FuQuan1,XIA BaoHui1,2,ZHANG HongXing1,YANG BaoZhu1,WANG Jian1 & SUN Lei1 1 State Key Laboratory of theoretical and Computational chemistry,institute of theoretical chemistry,jilin university,changchun 130023,China 2 College of chemistry,jilin university,changchun 130023,China State Key Laboratory of theoretical and Computational chemistry Institute of Theoretical Chemistry Jilin University Changchun China College of chemistry Jilin University Changchun China

Electronic structures and spectroscopic properties of self-assembled [Pt2M4(C≡CH)8](M=Cu,Ag) clusters have been studied by the TD-DFT(time-dependent density functional theory) calculations with the polarizable continuum model(PCM).The ground-and excited-state structures were optimized by the DFT(density functional theory) *** calculated structures and spectroscopic properties are in agreement with the corresponding experimental *** [Pt2Ag4(C≡CH)8] clusters have two stable ground state geometries(D4 and D4h symmetry).The calculated Pt-M distances suggest only very weak *** Cu-Cu distances are larger than the van der Waals radii of two Cu atoms and the Ag-Ag distances are analogous with the sum of van der Waals radii of two Ag *** excitation,the interaction of Pt…M,Ag…Ag is strengthened,while the Cu…Cu distances are shortened but they are still larger than the sum of van der Waals radii of two Cu *** lowest-energy absorptions are at 450,365 and 375 nm and the emissions are at 611,431 and 435 nm for [Pt2Cu4(C≡CH)8],[Pt2Ag4(C≡CH)8](A) and(B),*** transitions are all perturbed by the Cu or Ag composition through the UV-Vis spectra region;therefore,there are not pure ILCT or MPtLCT characteristics(ILCT:intraligand charge transfer;MLCT:metal-to-ligand charge transfer) in absorptions of heteropolynuclear [Pt2M4(C≡CH)8] *** the emissions and the lowest-absorptions have different transition characteristics for each complex,the emissions should not come from the lowest-energy *** the M…M interactions in the excited state of [Pt2Ag4(C≡CH)8] are augmented,the emissions of [Pt2Ag4(C≡CH)8] clusters bear prominent ILCT character,which is the reason why the emission wavelengths of [Pt2Ag4(C≡CH)8] have a small hypsochromic shift relative to the emission wavelength of homoleptic [Pt(C≡CH)4]2-precursor.

关键词： electronic structures luminescence behavior heteropolynuclear complexes TDDFT

Mechanisms of Excitation Transferin Bilayer Vesicles Containing Schiff Base MoietyAdsorbed Dye Anions

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Chemical Research in Chinese Universities 1994年第3期10卷 256-258页

作者： MA Dong-sheng(Department of chemistry , Heilongjiang university, Harbin, 150080) WU Li-xin (institute of theoretical chemistry,jilin Uuiversity, changchun ,130023)

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关键词： Energy transfer Mechanism Bilayer Vesicles

FTIR Spectroscopic Studies on the Conformational Equilibrium of Liquid 2,4-Dimethyl-1,3-Pentadiene

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Chemical Research in Chinese Universities 1995年第2期11卷 131-136页

作者： ZHAO Bing,ZHANG Sou-bo and LIU Ju-zheng(institute of theoretical chemistry,Department of chemistry,jilin university,changchun,130023)FU Hong-gang (Department of chemistry,Heilongjiang university,Harbin,150000) jilin UNIV DEPT CHEMINST THEORET CHEMCHANGCHUN 130023PEOPLES R CHINA HEILOUGJIANG UNIV DEPT CHEMHARBIN 150000PEOPLES R CHINA

Investigations of 2,4-dimethyl-1,3-pentadiene by variable temperature FTIR spectra have concluded that the compound is a mixture of two kinds of single bond isomer,i.e.,s-traiis and s-cis *** changes of IR band intensities have been recorded at research temperature *** values of △H° and △S° between two stable conformers have been deduced to be 4.37 kJ/mol and 2.48 J/mol K respectively.

关键词： Spectra Conformation 2,4-dimethyl-1,3-pentadiene

theoretical studies of the transport property of oligosilane

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Science China chemistry 2010年第12期53卷 2571-2580页

作者： ZHANG GuiLing 1,YUAN HongLiang 1,ZHANG Hui 1,SHANG Yan 1,SUN Miao 1,LIU Bo 1 & LI Zesheng 2 1 College of Chemical and Environmental Engineering,Harbin university of Science and Technology,Harbin 150080,China 2 State Key Laboratory of theoretical and Computational chemistry institute of theoretical chemistry,jilin university,changchun 130023,China College of Chemical and Environmental Engineering Harbin University of Science and Technology Harbin China State Key Laboratory of theoretical and Computational chemistry institute of theoretical chemistry Jilin University Changchun China

The transport mechanisms of four-conjugated systems were comparatively studied by combining ATK and Gaussian 03 *** was found that the charge-doped oligosilane behaved in a different way from the boron doped and phosphorus doped oligosilanes in terms of the transmission *** charge-doped oligosilane showed almost no conductivity owing to the damage of the electron transfer path by *** contrast,the boron doped and phosphorus doped oligosilanes were demonstrated to be good semiconductors and NDR behavior was observed for *** is a reasonable result after the analysis of the transmission spectra,MPSH states,energy gap,conjugation effect,and scattering effect.

关键词： theoretical study transport property oligosilane

Studies on Synthesis, Structure and Properties of Cobalt Complex [Co( Ⅰ ) (dppe)_2CO]_2[Co_2( Ⅱ ) (dppe)Cl_6O_2]

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Chemical Research in Chinese Universities 1993年第2期9卷 99-103页

作者： WANG Tao FAN Yu-guo (institute of theoretical chemistry, jilin university, changchun, 130023)

A cobalt complex with mixed valence state [Co( Ⅰ ) (dppe)2CO]2 [Co2 ( Ⅱ )(dppe) Cl]6O2] (dppe = 1,2 - bis(diphenylphosphino) ethane) has been prepared. The compound crystallizes in triclinic space group P1 with unit cell parameters: a=1. 1763(3) nm, b = 1. 2943(6) nm, c=2. 1507(9) nm, a=81. 44(4)°? ,β=82. 58(3)°, r = 79. 82(3)°, V = 3. 1691 nm3 and Z=1. The structure was solved by direct method according to ALPHA criterion and was refined by a block diagonal matrix least-squares procedure to final R= 0.084, Moreover, infared spectra, electronic reflection spectra and cyclic voltammetry curve were mearsured.

关键词： Cobalt Synthesis Structure and properties