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1.
The open shell molecules with even number of electrons have π 2 or \({\pi ^{2}_{g}}\) ground-state electronic configuration. Several homonuclear diatomic molecules like O2, S2, B2 have \({\pi ^{2}_{g}}\) ground state in the \(D_{\infty h}\) point group and heteronuclear diatomic radicals like PH, NH, SO have π 2 ground state in the \(C_{\infty v}\) point group. We have computed and presented here the rate coefficient of these open shell molecules (O2, S2, B2) and radicals (PH, NH, SO) from the results of our previous studies using a well-established ab-initio formalism: the R-matrix method. The rate coefficients for elastic and electron-excited processes are studied over a wide electron temperature range.  相似文献   

2.
A crystal-engineering approach to organic ferrimagnets is reported. Coulombic energy between an anionic biradical withS = 1 and a cationic monoradical withS = 1/2 can be utilized as a driving force of cocrystallization of open-shell molecules with different spin quantum numbers, leading to organic salt ferrimagnets. In this study, 3,5-substituted phenol and benzoic acid derivatives of nitronyl nitroxide biradicals were synthesized as an ionizableS = 1 component of organic salt ferrimagnets. The molecular ground states of the biradicals in the neutral state were examined by continuous wave electron spin resonance (ESR) spectroscopy and static paramagnetic susceptibility measurements in the solid state. The molecular ground state of the phenol derivative was found to be triplet (S = 1) with the singlet-triplet energy gap of ΔE/kB ≈ 25 K, indicating that the biradical can be a building block of organic salt ferrimagnetics. The benzoic acid derivative was found to have a singlet (S = 0) ground state (ΔE/kB −5 K), exemplifying thatmeta-(3,5)-linkage of unpaired electrons in π-aromatic rings does not necessarily give a triplet ground state for heteroatomic-substituted π conjugation. The molecular ground states of the biradicals determined in the ESR experiments were confirmed by the susceptibility in the solid state.  相似文献   

3.
The true potential energy curves forX 1 Σ +, a3 π r,A 1 π,e 3 Σ ,E 1 Σ +,c 3 π i states of astrophysically important molecule SiO, whose spectra were observed in the sunspots, have been constructed using the method of Lakshman and Rao. Dissociation energy and ionization potential have been estimated as 65,350 cm−1 and 92,854 cm−1 respectively and found to be in good agreement with the values cited in literature. The true potential energy curves forX 1 Σ +,D 1 π andE 1 Σ + states of SiS molecule have been constructed by the same method and its dissociation energy in the ground state has been estimated using Hulburt-Hirschfelder potential function as 54,765 cm−1 in good agreement with 53,250.9 cm−1 given by Herzberg.  相似文献   

4.
The KNΛ and KNΣ coupling constants have been calculated in the framework of the Chiral Bag Model(CBM). We find −3.88 ≤g KNΛ≤−3.67 and 1.15 ≤g KNΣ≤ 1.24 by taking into account pseudoscalar mesons (π, K) and vector mesons (ρ, ω, K *) field effects. Particularly, it is shown that vector mesons make significant contributions to the coupling constants g KNΛ and g KNΣ. Our values are existing within the experimental limits compared to the phenomenological values extracted from the kaon photoproduction and kaon-nucleon scattering experiments. Also, form factors are suggested for the πNN, πNΔ, KNΛ and KNΣ couplings. Received: 17 August 1998 / Revised version: 22 December 1998  相似文献   

5.
Recently [see V.V. Anisovich et al., Yad. Fiz. 63, 1489 (2000)], the K-matrix solutions for the wave IJ PC=00++ were obtained in the mass region 450–1900 MeV, where four resonances f 0(980), f 0(1300), f 0(1500), f 0(1750) and the broad state f 0(1530 −250 +90 ) are located. Based on these solutions, partial widths are determined for scalar-isoscalar states decaying into the channels ππ, KK ηη, ηη′, ππππ and corresponding decay couplings. From Yadernaya Fizika, Vol. 65, No. 8, 2002, pp. 1583–1590. Original English Text Copyright ? 2002 by Anisovich, Nikonov, Sarantsev. This article was submitted by the authors in English.  相似文献   

6.
We present the results of the current analysis of the partial wave IJ PC = 00+ + based on the available data for meson spectra ( ππ, KˉK,ηη,η,ππππ). In the framework of the K-matrix approach, the analytical amplitude has been reconstructed in the mass region 280 MeV < < 1900 MeV. The following scalar-isoscalar states are seen: comparatively narrow resonances f 0(980), f 0(1300), f 0(1500), f 0(1750) and the broad state f0(1200-1600). The positions of the amplitude poles (masses and total widths of the resonances) are determined as well as pole residues (partial widths to meson channels ππ, KˉK,ηη,η,ππππ). The fitted amplitude gives us the positions of the K-matrix poles (bare states) and the values of bare-state couplings to meson channels thus allowing the quark-antiquark nonet classification of bare states. On the basis of the obtained partial widths to the channels ππ, KˉK,ηη,η, we estimate the quark/gluonium content of f 0(980), f 0(1300), f 0(1500), f 0(1750), f0(1200-1600). For f 0(980), f 0(1300), f 0(1500) and f 0(1750), their partial widths testify the qˉq origin of these mesons though being unable to provide precise evaluation of the possible admixture of the gluonium component in these resonances. The ratios of the decay coupling constants for the f0(1200-1600) support the idea about the gluonium nature of this broad state. Received: 14 May 2002 / Accepted: 20 August 2002 / Published online: 11 February 2003 RID="a" ID="a"e-mail: anisovic@thd.pnpi.spb.ru Communicated by A. Sch?fer  相似文献   

7.
It has been shown earlier [3,6] that matter waves which are known to lie typically in the range of a few angstrom, can also manifest in the macrodomain with a wave length of a few centimeters, for electrons propagating along a magnetic field. This followed from the predictions of a probability amplitude theory by the author [1,2] in the classical macrodomain of the dynamics of charged particles in a magnetic field. It is shown in this paper that this case constitutes only a special case of a generic situation whereby composite systems such as atoms and molecules in their highly excited internal states, can exhibit matter wave manifestation in macro and mesodomains, in one-dimensional scattering. The wave length of these waves is determined, not by the mass of the particle as in the case of the de Broglie wave, but by the frequency ω, of the classical orbital motion of the internal state in the correspondence limit, and is given by a nonquantal expression, λ = 2πv/ω, v being the velocity of the particle. For the electrons in a magnetic field the frequency corresponds to the gyrofrequency, Ω and the nonquantal wave length is given by λ = 2πv || /Ω; v || being the velocity of electrons along the magnetic field. Received 29 September 2001 / Received in final form 23 May 2002 Published online 19 July 2002  相似文献   

8.
M M Joshi  R Gopal 《Pramana》1975,4(6):276-289
The extensive thermal emission spectrum attributed to the diatomic bromides of calcium, strontium and barium has been observed in the visible region at temperatures about 2200–2400° C, using a vacuum graphite furnace. Many new bands,viz., 141 in CaBr, 53 in SrBr and 68 in BaBr, have been recorded and classified. The vibrational constants agree with those determined by earlier workers and involved the ground state in each case. The transition C→X apears in each molecule and consists of two equally intense systems,viz., C1→X and C2→X. The general spectroscopic features of the C→X systems of the bromides of the II A sub group of the periodic table have been compared. They exhibit a close structural similarity and furnish a good example of homologous spectra. The system C→X in all these molecules arises from a C2 π−X2 Σ + transition where the2 π state appears to be intermediate between Hund’s cases (a) and (b).  相似文献   

9.
In this paper, we report the measurement of Rb2 molecule formation rate constant due to a two body process in a magneto-optical trap as a function of the sample temperature. The ground state molecules are detected by two-photon ionization, through the intermediate a 3Σ u + → 23Π g molecular band. Our results show that the Rb2 molecules formed in the MOT could be due to a wave shape resonance, which enhances the molecule formation rate. This effect may be used to enhance the molecule production; and therefore it maybe important to future experiments involving production and trapping of cold ground state molecules.  相似文献   

10.
The vibrational kinetics of the nitrogen molecule in the ground state X 1Σ g + in the burning and afterglow stages of a pulsed discharge are investigated by coherent anti-Stokes Raman spectroscopy (CARS). The total cross section for vibrational excitation of the nitrogen molecule by electron impact to the first eight vibrational levels is determined. The rate constant for the associative ionization reaction involving nitrogen atoms in the metastable states 2 P and 2 D is estimated. It is found that the best agreement between the calculated and measured populations of the nitrogen molecules in the ground state X 1Σ g + in the afterglow stage of a pulsed discharge is obtained when the rate constant for VV exchange K 01 10 has the value predicted by the quantum-classical Billing-Fisher model. Zh. Tekh. Fiz. 67, 34–42 (May 1997)  相似文献   

11.
We report adiabatic potential energy curves of the Li2 + molecule. Our curves are tabulated according to internuclear distance from 2 a0 to 100 a0. We compare our theoretical results with the ones calculated by other authors and potential energy curves derived from experiments. For the ground state and 17 excited states we calculate spectroscopic parameters and compare them with parameters obtained by other authors. For the first time we present three new minima for 32Σu +, 42Σu + and 22Πg excited states. In our approach we use the configuration interaction method where only the valence electrons of Li atoms are treated explicitly. The core electrons are represented by pseudopotential. All calculations are performed by means of MOLPRO program package.  相似文献   

12.
Electronic spectra of uracil in its diketo (lactam) form and five enol (lactim) tautomeric forms have been investigated by means of combined density functional and configuration interaction methods. We have simulated the effects of hydrogen bonding with a protic solvent by recomputing the spectrum of uracil in the presence of two, four, or six water molecules. Geometries of the electronic ground state and several low-lying excited states have been optimized. Spin-orbit coupling has been determined for correlated wavefunctions employing a non-empirical spin-orbit mean-field approach. In accord with experiment, we find the diketo tautomer to be the most stable one. The calculations confirm that the first absorption band arises from the 1( π↦π*) S 0S 2 excitation. The experimentally observed vibrational structure in this band originates from a breathing mode of the six ring. Complexation with water molecules is seen to cause a significant blue shift of n↦π* excitations while leaving π↦π* excitations nearly uninfluenced. Computed radiative lifetimes are presented for the experimentally known weak phosphorescence from the π↦π* excited T1 state. Among the uracil lactim tautomers, one is particularly interesting from a spectroscopic point of view. In this tautomer, the π↦π* excitation gives rise to the S1 state. Received 18 February 2002 / Received in final form 5 June 2002 Published online 13 September 2002  相似文献   

13.
Electron-H2S collision process is studied using the R-matrix method. Nine low-lying states of H2S molecule are considered in the R-matrix formalism to obtain elastic integral, differential, momentum transfer and excitation cross sections for this scattering system. We have represented our target states using configuration interaction (CI) wavefunctions. We obtained adequate representation of vertical spectrum of the target states included in the scattering calculations. The cross sections are compared with the experiment and other theoretical results. We have obtained good agreement for elastic and momentum transfer cross sections with experiment for entire energy range considered. The differential cross sections are in excellent agreement with experiment in the range 3–15 eV. A prominent feature of this calculation is the detection of a shape resonance in 2B2 symmetry which decays via dissociative electron attachment (DEA). Born correction is applied for the elastic and dipole allowed transition to account for higher partial waves excluded in the R-matrix calculation. The electron energy range is 0.025–15 eV.  相似文献   

14.
The interaction of alkali K and Rb atoms that reside in the ground state is considered in the range of collision energies E = 10−4 to 10−2 au. The singlet (X 1Σ+) and triplet (a 3Σ+) interaction potentials available in the literature are analyzed and modified. For the KRb dimer in the range of interatomic distances 15–21a 0, we chose analytical representations of the singlet and triplet potentials that more accurately describe the interaction of alkali Rb and K atoms in the ground state. Complex cross sections of the spin exchange are calculated for the first time that permit one to calculate the processes of polarization transfer and relaxation times, as well as shifts in the magnetic resonance frequencies caused by K-Rb spin exchange collisions.  相似文献   

15.
Exotic strange multibaryon states have been observed in the effective mass spectra of: Λπ±, Λπ+π, Λp, Λpp, Λπp, ΛΛ and ΛK s 0, K s 0 p, K s 0π± subsystems. The measured Λ/π+ ratio for average multiplicities from the pC reaction is equal to (5.3 ± 0.8) × 10−2, and it is approximately two times larger than the Λ/π+ ratio simulated by the FRITIOF model and than that of experimental pp reactions at the same energy. The observed wellknown resonances Σ*+ (1385) and K*± (892) from PDG are good tests of this method. The mean value of the mass for the Σ*(1385) resonance is shifted to 1370 MeV/c 2 and the width is two times larger than the same value from PDG. Such kind of behavior for the width and invariant mass of Σ* (1385) resonance is interpreted as an extensive contribution from stopped Ξ → Λπ and medium effect. There is enhancement of the production contribution for all observed hyperons. A few events were registered by hypothesis of light H 0 and heavy H 0, + dihyperons. Dihyperons were observed by weak decay channels: (Σ p), (Λpπ), (Λpπ0), and (K pp). The text was submitted by the author in English.  相似文献   

16.
Preliminary data on the reactions e + e →φ→γ f 0(980)→γπ0π0 together with data on ππ scattering and the reactions J/ψ→φπ+π and K p→π +π(Λ,Σ) are analyzed. The analysis shows that the mass of the f 0(980) meson is = 950 MeV, and BR(φ→γf 0→γπ0π0)≃ 1× 10−4, indicating that the f 0(980) resonance is of a four-quark nature. Pis’ma Zh. éksp. Teor. Fiz. 67, No. 7, 445–449 (10 April 1998)  相似文献   

17.
M. K. Srivastava 《Pramana》2004,63(5):1053-1062
An approximate simple scaling law is obtained for asymmetric (e, 3e) process on helium-like ions for double ionization by fast electrons. It is based on the equation (Z ′3π) exp[-Z(r1 + r2)],Z′ = Z – (5/16) for ground state wave function of helium-like ions and Z′2 scaling of energies. The scaling law is found to work very well if the lower energy electron is ejected along the momentum transfer direction and the other one is ejected in the opposite direction. It also works quite well if this electron is ejected within about 90° of the momentum transfer direction with the other electron going in the opposite direction. The scaling law becomes increasingly accurate as the target nuclear charge and the energy increase.  相似文献   

18.
We report on the observation of a KSp resonance signal at a mass of 1765 ± 5 MeV/c 2, with intrinsic width Γ = 108 ± 22 MeV/c 2, produced inclusively in Σ--nucleus interactions at 340 GeV/c in the hyperon beam experiment WA89 at CERN. The signal was observed in the kinematic region xF>0.7, in this region its production cross section rises approximately linearly with (1-xF), reaching BR(X→KSp)dσ/dxF=(5.2±2.3)μb per nucleon at xF=0.8. The hard xF spectrum suggests the presence of a strong leading particle effect in the production and hence the identification as a Σ*+ state. No corresponding peaks were observed in the K-p and Λπ± mass spectra. PACS 25.80.-e; 13.60.Rj; 14.20.Jn  相似文献   

19.
The wave mechanics of two impenetrable hard core particles in a 1-D box is analyzed. Each particle in the box behaves like an independent entity represented by a macro-orbital (a kind of pair waveform). While the expectation value of their interaction, 〈 V HC (x) 〉, vanishes for every state of two particles, the expectation value of their relative separation, 〈 x 〉, satisfies 〈 x 〉≥λ/2 (or q ≥ π/d, with 2d=L being the size of the box). The particles in their ground state define a close-packed arrangement of their wave packets (with 〈 x 〉= λ/2, phase position separation Δϕ = 2π and momentum |q o| = π/d) and experience a mutual repulsive force (zero point repulsion) f o =h 2/2md 3 which also tries to expand the box. While the relative dynamics of two particles in their excited states represents usual collisional motion, the same in their ground state becomes collisionless. These results have great significance in determining a correct microscopic understanding of widely different many-body systems.  相似文献   

20.
A statistical analysis of all the available data on the wave numbers of spectral lines related to triplet-triplet electronic-vibrational-rotational (rovibronic) radiation transitions into the H2 molecule (1sσ2sσ) a 3Σ g + electronic state was performed for the first time. This allowed us to check and refine the controversial identification of several spectral lines. Optimum rovibronic term values were found for 15 electronic states, including the (4pσ)f 3Σ u +, (4pπ)k 3Π u +, and (4pπ)k 3Π u states studied in this work. The ratios between the oscillator strengths of R- and P-branch lines with common upper levels (branching coefficients) for the f 3Σ u +a 3Σ g + and k 3Π u +a 3Σ g + systems of H2 molecule bands were measured for the first time. Substantial deviations of the measured branching coefficients from the corresponding ratios between the Henl-London factors were observed. The deviations monotonically increased as the rotational quantum number N grew, which, in combination with substantial Λ-doubling in the k 3Π u state, was evidence of an important role played by electronicrotational interaction in the 4pσ3Σ u + and 4pπ3Π u + adiabatic electronic states. A strong correlation was observed between the N dependences of branching coefficients for transitions from the mutually perturbed f 3Σ u + and k 3Π u + electronic states. The results of this work show that the measured branching coefficients are a much more sensitive and capacious channel of information about perturbation effects than rovibronic term values.  相似文献   

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