Calculation and interpretation of vibronic absorption and fluorescence spectra of the first electronic nπ* transitions of pyridine and pyrimidine

We have calculated vibronic spectra of the first electronic nπ* transitions of pyridine and pyrimidine in the isolated state using the DFT method in the Franck-Condon approximation. Vibrational spectra for the ground and excited states have been calculated in the anharmonic approximation, which allowed us to refine the assignment of normal vibrations of pyridine and pyrimidine. We have done a complete interpretation of the vibrational structure of the absorption and fluorescence spectra of pyridine and pyrimidine. It has been shown that Fermi resonances between fundamental and combination vibrations and overtones 12 and 16b + 4, 6a and 2 × 16b affect the formation of the vibrational structure of electronic spectra of pyrimidine. Good agreement between calculated and experimental spectra confirms the correctness of the models of the two molecules in their ground and excited states, which makes it possible to use the models in further investigations of various properties of these molecules in electronically excited states, e.g., tautomerism of pyrimidine bases of nucleic acids.     

Structures and its evolution of Ba n ( n =2 ∼ 14) clusters

We have studied the atomic structure and the electronic properties of Ba_n clusters by the ab initio molecular dynamics method. We find that a structural transition to the bulk-like structure begins at Ba₉ cluster, and the structures of the clusters are transferred to be icosahedral-like around n = 13. The relatively high stability for Ba₄, Ba₁₀ and Ba₁₃ clusters are observed. Received 1st December 2000     

n - \bar n transitions in nuclei and mixing of nuclear states with A and A−22

A new lower limit on the period of oscillations, sec, which follows from the stability of Fe, is found. This limit is almost 10 times larger than previous estimations. Pis’ma Zh. éksp. Teor. Fiz. 64, No. 7, 456–461 (10 October 1996) This paper is an extended version of the talk presented at the Workshop on Baryon Instability Searches, Oak Ridge, March 1996. Published in English in the original Russian journal. Edited by Steve Torstveit.     

Electronic structure of crystal-forming fullerenes C2n,fulsicenes Si n C n,and their crystals—Fulsicenites

A number of crystal-forming polyhedral clusters X _n Y _n from which zeolite-like covalent crystals can be constructed and synthesized through copolymerization by faces are proposed. A series of the smallest sized crystal-forming carbon clusters C_2n (where n = 10, 12, 14, 16, 18, 24, 36, 60) and silicon carbide clusters Si _n C _n (where n = 12, 16, 18, 24, 36, 60) are constructed. Their optimized geometries, electronic structures, charge transfers, band gaps, cohesive energies, and electron density maps are calculated using the spinrestricted Hartree-Fock method in the 6–31G(d) basis set. The Si₁₂C₁₂ and Si₂₄C₂₄ clusters, referred to as the fulsicenes, are used to construct possible crystals with rock salt (Si₁₂C₁₂), simple cubic (Si₂₄C₂₄), body-centered cubic (Si₁₂C₁₂), face-centered cubic (Si₂₄C₂₄), and hyperdiamond (Si₁₂C₁₂) lattices, which are termed fulsicenites. Their X-ray diffraction patterns are calculated.     

Stark effects and electric dipole coupling of nπ* and ππ* states

The coupling of nπ* states amongst themselves or with ππ* states can be induced by static electric fields. The resulting linear or non-linear Stark effects expose hitherto unknown aspects of the properties of the n-orbitals. The matrix elements of the dipole operator are calculated for most of the important two-electron configurations that are expected to describe the low energy electronic states of azines. The case of s-triazine is treated in detail and results are given for pyridine, pyrazine, pyrimidine, pyridazine and s-tetrazine.

On the basis of these calculations a number of predictions of measurable effects are made including estimates of the intensities of new infra-red triplet-triplet (and singlet-singlet) absorption bands of azines, and lifetimes of some electronic transitions in the infra-red that may be important in electronic relaxation in isolated molecules.     

Recursion-transform method and potential formulae of the m × n cobweb and fan networks

In this paper, we made a new breakthrough, which proposes a new recursion–transform(RT) method with potential parameters to evaluate the nodal potential in arbitrary resistor networks. For the first time, we found the exact potential formulae of arbitrary m × n cobweb and fan networks by the RT method, and the potential formulae of infinite and semi-infinite networks are derived. As applications, a series of interesting corollaries of potential formulae are given by using the general formula, the equivalent resistance formula is deduced by using the potential formula, and we find a new trigonometric identity by comparing two equivalence results with different forms.     

Photoabsorption Spectra of Sin and SinO （n ≤5）

The photoabsorption spectra have been calculated for Si_n and Si_nO (n < 5) clusters using time-dependent density-function theory. Our studies suggest that Si_n-1O clusters are relatively stable than those of corresponding Si_n clusters. Moreover, substantial differences are observed among the absorption spectra of different molecules in the energy region (0~ 8 eV). Comparing two different exchange-correlation potentials, local-density and generalized-gradient approximations, bothcalculated optical spectra present the same spectral feature.     

Amplitude modulation of kinetic Alfvén waves and the formation of nonlinear structures

The theory of the amplitude modulation of finite amplitude kinetic Alfvén waves in a medium beta plasma is re-examined and extended. The modulational and filamentational instabilities as well as associated localized structures in magnetic field and plasma density are investigated. The relevance of our investigation to coherent nonlinear structures in the ionospheric plasma is pointed out.     

Structure,stability and magnetic properties of (NiAl)n(n≤6) clusters

In this paper, density functional theory with generalized gradient approximation (GGA) for the exchange-correlation potential has been used to calculate the energetically global-minimum geometries and electronic states of (NiAl)_n(n≤6) clusters. Full structural optimizations, analysis of energy and frequency calculation are performed. The most stable structures of (NiAl)_n clusters are all three-dimensional structures except NiAl. The average bond lengths of (NiAl)_n clusters are larger than that of Ni_2n, and are smaller than that of Al_2n. The binding energy per atom of Ni_2n and (NiAl)_n has the same change trend, and that are larger than that of Al_2n. Stability analysis shows that Ni₈, (NiAl)₂ and Al₁₀ clusters have higher relative stability than other clusters. Mulliken analysis indicates that charges always transfer from Al atoms to Ni atoms, and the average charges of transfer from Al atoms to Ni atoms have a maximum at (NiAl)₆, implying the strong interaction between Al and Ni atoms in (NiAl)₆. The average atomic magnetic moments of (NiAl)_n are smaller than that of true Ni_2n. The analysis of the static polarizability shows that the electronic structures of (NiAl)_n clusters tend to be compact with the increase of atoms.     

Geometric structure and electron spectrum of YSi n − clusters (n = 6–17)

Results of the optimization of the geometric structure of YSi _n ^? anion clusters (n = 6–17) have been presented and their electron spectra have been calculated. Calculations have been performed by the density functional theory method. Actual geometric structures of clusters have been established by comparing the calculated and known experimental data.     

Conservation Laws of K（m,n） and mK（m,n） Equations

Based on the rank analysis method, algorithmization idea, and symbolic computation, in this paper we have presented a method to construct the conservation laws for nonlinear evolution equations. The polynomial conservation laws for K (n 2,n) equations and mK (m,n) equations are found by using of this approach and some new results have been obtained.     

Normal ordering and antinormal ordering of the operator （fQ＋gP）n and some of their applications

In this paper by virtue of the technique of integration within an ordered product (IWOP) of operators and the intermediate coordinate-momentum representation in quantum optics, we derive the normal ordering and antinormal ordering products of the operator (f Q + gP )n when n is an arbitrary integer. These products are very useful in calculating their matrix elements and expectation values and obtaining some useful mathematical formulae. Finally, the applications of some new identities are given.     

Measurement of(n,α)and(n,2n)reaction cross sections at a neutron energy of 14.92±0.02 MeV for potassium and copper with uncertainty propagation

Experimentally measured neutron activation cross sections are presented for the ⁶⁵Cu(n,0)^62mCu,⁴¹ K(n,a)^38Cl,and ⁶⁵Cu(n.2n)⁶⁴Cu reactions with detailed uncertainty propagation.The neutron cross secions were measured at an incident energy of 14.92±0.02 MeV,and the neutrons were based on the(d,n)a fusion reaction.The ²⁷ Al(n,a)²⁴Na reaction was used as a reference reaction for the normalization of the neutron flux.The pre-calib-rated lead-shielded HPGe detector was used to detect the residues'γ-ray spetra.The data from the measured cross sections are compared to the previously measured cross sections from the EXFOR database,theoretically calculated cross sections using the TALYS and EMPIRE codes,and evaluated nuclear data.     

First principles calculations of the structural and electronic properties of(CdSe)n clusters

The structural and electronic properties of (CdSe)n(1≤n≤5) clusters are calculated using density functional theory within the pseudopotential and generalized gradient approximations. The calculated binding energies and highest occupied molecular orbital lowest unoccupied molecular orbital gaps are compared with those obtained within local density approximation.     

Classical solutions ofℂP n−1 models and their generalizations

We discuss finite action solutions ofP ^n–1 models, of their Grassmannian generalizations and of a classical fermion — boson model based on the supersymmetric extension of theP ^n–1 model.Invited talk presented at the International Symposium Selected Topics in Quantum Field Theory and Mathematical Physics, Bechyn, Czechoslovakia, June 14–19, 1981.I would like to thank Dr. A. M. Din for his collaboration with me on all the topics discussed here. Also I would like to thank E. F. Corrigan, D. B. Fairlie, M. Günyadin, J. Lukierski, I. Singer, R. Stora and many others for discussions and constructive criticisms and Professor J. Niederle for his invitation to present this talk at the symposium and for hospitality in Czechoslovakia.     

Effects of Ion Temperature and Inertia on Kinetic Alfvén Waves

Kinetic Alfvén wave (KAW) has been an interesting topic for discussion extensively in the fields of labora-tory, space, and astrophysical plasmas. A general dispersion equation is derived from the exact two-fluid model in thisambient magnetic field. For the short wavelength cases of kλi >> 1, where λi = vA/ωci and ωci are the ion inertial lengthand gyrofrequency, respectively, our dispersion relations are appropriate for discussing effects of the ion temperatureand inertia on KAWs. The present results show that both the ion temperature and inertia can affect considerably thebehaviors of KAWs in propagation, resonance, and polarization. In particular, our results may be a great help to un-derstanding some salient features of the low-frequency (in comparison with the ion gyrofrequency ωci) electromagneticfluctuations frequently observed by the FREJA and FAST satellites in the auroral zone of the Earth's ionosphere andmagnetosphere.     

Analyzing Power of 3He(n, n)3He Between 1.60 and 5.54 MeV

We report the measurements of the analyzing power A _y (θ) of n-³He elastic scattering with unprecedented accuracy and angular coverage at five incident neutron energies between 1.60 and 5.54 MeV. To this end, we employed the polarization-transfer reactions ³H(p, n)³He and ²H(d, n)³He at 0° for neutron generation and a recently developed high-pressure ³He gas scintillator as an active target, enabling neutron-time-of-flight and ³He recoil-energy determinations. We obtained simultaneously the neutron polarization with a ⁴He-based polarimeter, capitalizing on the well-known n-⁴He A _y (θ). Our n-³He A _y (θ) data are compared to rigorous four-nucleon calculations using high-precision nucleon–nucleon potential models. The agreement between data and calculations is fair at the lower energies and becomes less satisfactory with increasing neutron energy. However, in comparison to the pure isotriplet p-³He system in the same energy region, the agreement between measured and calculated A _y is much better for the mixed (isotriplet and isosinglet) n-³He system, indicating large and somewhat counterintuitive isospin effects. We note that the incorporation of a Δ-mediated three-nucleon force in calculations of n-³He scattering was found to affect A _y (θ) negligibly, suggesting the need for the reconsideration of fundamental interactions in resolving the four-nucleon analyzing power puzzle first established about a decade ago in p-³He scattering.     

Structures and electronic properties of AUn-1Cu and AUn （n ≤ 9） clusters

A systematic study on the structure and electronic properties of gold clusters doped each with one copper atom has been performed using the density functional theory. The average bond lengths in the Aun-1Cu （n ≤ 9） bimetallic clusters are shorter than those in the corresponding pure gold clusters. The ionization potentials of the bimetallic clusters Aun-1Cu （n 〈 9） are larger than those of the corresponding homoatomic gold clusters except for Aus. The energy gaps of the Au-Cu binary clusters are narrower than those of the Aun clusters except AuCu and Au3Cu. No obvious even-odd effect exists in the variations of the electron affinities and ionization potentials for the Aun-1Cu （n ≤ 9） clusters, which is in contrast to the case of gold clusters Aun.