A simple and flexible atom-surface potential with easy-to-handle vibrational spectrum

A highly flexible empirical potential V_p(z) suitable to describe the main features of the laterally averaged atom-surface interaction is presented and an accurate expression for the vibrational spectrum of the atom in V_p(z) is given. This establishes a simple method of inversion of the atom-surface vibrational spectra particularly suitable for levels located in the deepest 9/10 of the potential well. The present method is complementary to the one introduced by Le Roy [5].     

Influence of ultrasound-assisted ionic liquid pretreatments on the functional properties of soy protein hydrolysates

In this work, the effect of dual-frequency ultrasound-assisted ionic liquids (ILs) pretreatment on the functional properties of soy protein isolate (SPI) hydrolysates was investigated. The degree of hydrolysis (DH) of SPI pretreated by ultrasound and [BMIM][PF₆] increased by 12.53% as compared to control (P < 0.05). More peptides with low molecular weight were obtained, providing support for the changes in DH. The trichloroacetic acid-nitrogen soluble index presented an increase, suggesting a better protein hydrolysate property. The increase in the calcium-binding activity showed the ultrasound-assisted ILs pretreatment could potentially improve bone health. The foaming capacity and stability of SPI hydrolysates pretreated by ultrasound-assisted [BMIM][PF₆] always increased remarkably as compared to ultrasound-assisted [BDMIM][Cl] pretreatment. However, the synergistic effect of ultrasound-assisted [BMIM][PF₆] on the emulsifying activity and antioxidant activities (DPPH and hydroxyl radical scavenging activity) was not as ideal as ultrasound-assisted [BDMIM][Cl] pretreatment, which may be affected by the structure of peptide. In conclusion, these results indicated the combination of dual-frequency ultrasound and ionic liquids would be a promising method to improve the functional properties of SPI hydrolysates and broaden the application scope of compound modification in proteolysis industry.     

Simultaneous analysis of the microwave and infrared spectra of 14ND3 and 15ND3 for the ν2 excited state

The data on the inversion spectrum in the ν₂ state of ¹⁴ND₃ [F. Scappini, A. Guarnieri, and G. DiLonardo, J. Mol. Spectrosc.95, 20–29 (1982)] have been extended by measuring frequencies of 25 new transitions. A simultaneous least-squares analysis of these data with the ground state microwave transition frequencies and the diode laser measurements of the ν₂ band has been carried out. Improved sets of molecular parameters have been obtained for ¹⁴ND₃ and ¹⁵ND₃, including the ground and ν₂ state inversion splittings, ν₂ band origins, rotational and centrifugal distortion constants, and the parameters of the Δk = ±3n vibrational-rotational interactions.     

A new crystalline form of carbon based on the C36 fullerene: Simulating its crystal and electronic structure

A new crystalline allotropic form of carbon consisting of covalently bound fullerenes C₃₆ of symmetry D _6h is suggested. The structure of the unit cell of this compound was simulated. The unit-cell parameters obtained (a=b=6.695 Å and c=6.763 Å) are close to experimental data. The band structure of the spectrum of valence electrons was calculated by the method of crystal orbitals. The bandgap was found to be ～1.9 eV. The energy-band structure of quasi-one-dimensional macromolecules [C₃₆]_n(n?1) is discussed depending on the way in which the monomers are bound in them.     

The pure inversion spectrum of 14ND3 in the v2 = 1 state

The inversion spectrum of ¹⁴ND₃ in the v₂ = 1 state was investigated in the millimeter wave region 89–127 GHz. The inversion splitting (J = 0, K = 0) was calculated to be 106 354.355(32) MHz. The nitrogen quadrupole coupling constant, the K = 3 splitting constant, and the electric dipole moment were also determined.     

Pressure broadening mechanisms of the ammonia lines: Rotation,inversion and rotation-inversion spectra of NH3 perturbed by monoatomic gases

The half-widths of rotation, inversion and rotation-inversion spectral lines of NH₃ perturbed by rare gases have been calculated. These calculations take into account the R^-7 dispersion potential energy, which was previously studied by the present authors. A detailed analysis of the contribution of various induced collisional processes has shown that the ΔK = ±3 transitions induced by the dispersion potential are of importance for both the pure rotation spectrum and the inversion and rotation-inversion spectrum.     

The microwave spectrum of 14NH3 in the v = 000011 state

The frequencies and assignments of 50 lines in the pure inversion spectrum of ¹⁴NH₃ in the 0001¹ vibrational state are reported in the microwave frequency region 18–53 GHz and in selected regions up to 58 GHz.The J = 0 inversion frequency, K-type doubling constant K, l = 2, ?1 and molecular dipole moment in this state are 32 904.7 ± 2.0 MHz, 1.958 ± 0.040 MHz and 1.459 ± 0.002 D, respectively, where model inadequacies are included in the uncertainties of the first two parameters. The dipole moment measurements for this and the ground state are in excellent agreement with Stark laser measurements. An expression containing the effective l-type doubling constant is obtained from the combination of frequencies $\text{[ν(1, 1, 1) ? ν(1, 1, ?1) ? ν(2, 1, 1) + ν(2, 1, ?1)]}\text{8}\text{= 10 361.894 ± 0.004}\text{MHz}$. A preliminary value for the l-type doubling constant is 10 655 ± 20 MHz.     

Three-dimensional T1, T2 and proton density mapping with inversion recovery balanced SSFP

By combining a balanced steady-state free precession (bSSFP) readout with an initial inversion pulse, all three contrast parameters, T₁, T₂ and proton density (M₀), may be rapidly calculated from the signal progression in time. However, here it is shown that this technique is quite sensitive to variation in the applied transmit RF (B₁) field, leading to pronounced errors in calculated values. Two-dimensional (2D) acquisitions are taxed to accurately quantify the relaxation, as the short RF pulses required by SSFP's rapid TR contain a broad spectrum of excitation angles. A 3D excitation using a large diameter excitation coil was able to correctly quantify the parameters. While the extreme B₁ sensitivity was previously problematic and has precluded use of IR-bSSFP for relaxometry, in this work these obstacles were significantly reduced, allowing the rapid quantification of T₁, T₂ and M₀. The results may further be used to simulate image contrast from common sequences, such as a T₁-weighted or fluid-attenuated inversion recovery (FLAIR) examination.     

基于差分进化算法的核磁共振T2谱多指数反演

提出了一种基于差分进化(DE)算法的核磁共振弛豫信号多指数反演新方法. 将核磁共振T₂谱反演问题转化为带非负约束的非线性优化问题,不需要预先给定横向弛豫时间T_{2分布,直接利用差分进化算法进行反演计算. 在测量信号低信噪比的情况下,计算机模拟和实验数据反演都表明了该方法在分析处理NMR弛豫信号中的有效性. 关键词： 核磁共振 多指数反演 差分进化 岩心分析}     

A sparse representation method based on kernel and virtual samples for face recognition

To improve the classification accuracy of face recognition, a sparse representation method based on kernel and virtual samples is proposed in this paper. The proposed method has the following basic idea: first, it extends the training samples by copying the left side of the original training samples to the right side to form virtual training samples. Then the virtual training samples and the original training samples make up a new training set and we use a kernel-induced distance to determine M nearest neighbors of the test sample from the new training set. Second, it expresses the test sample as a linear combination of the selected M nearest training samples and finally exploits the determined linear combination to perform classification of the test sample. A large number of face recognition experiments on different face databases illustrate that the error ratios obtained by our method are always lower more or less than face recognition methods including the method mentioned in Xu and Zhu [21], the method proposed in Xu and Zhu [39], sparse representation method based on virtual samples (SRMVS), collaborative representation based classification with regularized least square (CRC_RLS), two-phase test sample sparse representation (TPTSSR), and the feature space-based representation method.     

利用高分辨率光谱和从头算理论研究9-甲基蒽的大振幅运动

本文利用平行超音速射流和光频梳技术观察到9-甲基蒽(9MA)的多普勒的高分辨率和高精度光谱. CH₃内部旋转的势能曲线用六重对称正弦函数表示. 之前报道的9MA-d12的势垒(V₆)远远低于9MA-h12[M. Baba, et al., J. Phys. Chem. A 113, 2366 (2009)]. 本文对多组分分子轨道法进行从头算方法的理论计算. 氘代取代势垒降低的部分原因是H和D原子核的波函数不同.     

四氯乙烯的同步辐射光电离研究

利用VUV同步辐射光源和反射式飞行时间质谱仪，在超声冷却条件下对四氯乙烯(C₂Cl₄)进行了光电离研究，通过测量各离子的光电离效率(PIE)曲线，得到了C₂Cl₄的电离势IP(C₂Cl₄) =(9.36±0.05)eV及C₂Cl₄光解离碎片离子C₂Cl₃⁺，C_{关键词： 真空紫外光电离 离子出现势 电离势 四氯乙烯}     

Electric anharmonicity in XY3 pyramidal molecules: The dipole moment function of 14NH3 and 15NH3

This paper is concerned with the determination of the shape of the electric dipole moment function of a pyramidal XY₃ molecule with a low barrier to inversion over a wide range of values for the inversion coordinate. The effective inversion-rotation Hamiltonian [V. ?pirko, J. M. R. Stone, and D. Papou?ek, J. Mol. Spectrosc.60, 159–178 (1976)] is used to explain the anomalous vibrational dependence of the electric dipole moment of ¹⁴NH₃ [F. Shimizu, J. Chem. Phys.52, 3572–3576 (1970)], and of ¹⁵NH₃ [B. J. Orr and Takeshi Oka, J. Mol. Spectrosc.66, 302–313 (1977)]. The experimental data of Orr and Oka are used to fit the μ_z component of the total dipole moment function and the fitted function is used to predict the transition moments in the nν₂ inversion sequence of ¹⁴NH₃ and ¹⁵NH₃. To illustrate the measure of the rotational dependence of the transition moments, two examples, involving ground and excited (v₂ = 1) states, are also presented.     

Microwave spectrum and rotational isomerism in isopropyl mercaptan

A microwave investigation of isopropyl mercaptan has established the existence of both trans and gauche conformers, the trans being more stable by 57 cal mole^?1. Stark effect measurements give the dipole moments as 1.61 ± 0.2 D for the trans and 1.53 ± 0.2 D for the gauche species. The spectra of the isotopic species (CH₃)₂CH³²SD, (CH₃)₂CH³⁴SH, and (CH₃)₂CH³⁴SD of the trans form have also been analyzed, providing a limited amount of structural data.The rotational spectrum of the gauche isomer is noticeably influenced by inversion. Interactions between energy levels in the two lowest inversion states have been satisfactorily accounted for in terms of rotational constants, coupling parameters (G_a and G_c), and ΔE₀, the inversion level splitting. ΔE₀ is found to be 562.4 MHz for the ground state of (CH₃)₂CHSH and 10.0 MHz for (CH₃)₂CHSD. A value of 1.98 kcal mole^?1 has been calculated for the barrier to internal rotation of the -SH group in terms of a V₃ potential.     

On estimating nanoparticle size with the help of the Mössbauer effect

A method for estimating nanoparticle size by determining the distribution function p(H _n ) of hyperfine magnetic fields from data on the Mössbauer spectrum of ⁵⁷Fe nuclei is described. The idea of the method stems from the fact that, owing to the breaking of exchange bonds for surface atoms, their contribution to the total area bounded by the p(H _n ) curve can be singled out. The potentialities of the method are illustrated using the data obtained in experiments with nanoparticles of magnetite.     

The pure inversion spectrum of 15ND3 in the v2 = 1 state

The inversion spectrum of ¹⁵ND₃ in the v₂ = 1 state was investigated in the millimeter wave region between 70 and 125 GHz. The inversion splitting (J = 0, K = 0) was calculated to be 97 279.998(35) MHz. The K = 3 splitting constants and the electric dipole moment have also been determined.     

The symmetric amino-wagging band of hydrazine: Assignment and analysis

For the first time a weak fundamental symmetric amino-wagging band, ν₆, was assigned in the high-resolution Fourier-transform infrared spectrum of hydrazine. The analysis of the Fermi-type resonance between the ν₆ and the third excited torsional state, 3ν₇, is presented. A global fitting was carried out taking into account 3392 lines of the ν₆ band (for K′ from 0 to 10 and for all symmetry species) and 428 lines of the 3ν₇ band (for K′ from 3 to 9 and only for the symmetry species in resonance). For all 3820 rovibrational transitions the overall standard deviation of the fit of 0.019 cm⁻¹ was obtained. The band centers of the symmetric wagging state and the third torsional were determined at 795.137 and 860.138 cm⁻¹, respectively. Individual fits were also carried out for K′ from 3 to 8 for all symmetry species with much improved standard deviations. The effective group-theoretical Hamiltonian for the coupling between inversion and torsion states was used.     

Adiabatische Inversion von Zustandsbesetzungen im elektrischen Feld

It is shown that the inversion of electric dipole states in electric fields by the adiabatic passage method is possible in a way analogue to the inversion of magnetic dipole states in magnetic fields. A method developed byDaniels is used to derive the conditions for the minimum amplitude and the frequency of the r.f. field for the inversion (J,m _J ) 1,0?1, ±1 and 2,0?2, ±1, whereJ is the rotational quantum number. Rotational inversions are also considered. Experiments with a molecular beam resonance apparatus have shown that more than 90% of a beam of TIF and CsF molecules could be transferred from the state (J, m _J ) 1,0?1, ±1.