Total cross sections of electron scattering by molecules NF3, PF3, N(CH3)3, P(CH3)3, NH(CH3)2, PH(CH3)2, NH2CH3 and PH2CH3 at 30–5000 eV

Total cross sections of electron scattering by eight molecules NF₃, PF₃, N(CH₃)₃, P(CH₃)₃, NH(CH₃)₂, PH(CH₃)₂, NH₂CH₃ and PH₂CH₃, which have some structural similarities, are calculated at the Hartree-Fork level by the modified additivity rule approach [D.H. Shi, J.F. Sun, Z.L. Zhu, H. Ma, Y.F. Liu, Eur. Phys. J. D 45, 253 (2007); D.H. Shi, J.F. Sun, Y.F. Liu, Z.L. Zhu, X.D. Yang, Chin. Opt. Lett. 4, 192 (2006)]. The modified additivity rule approach takes into considerations that the contributions of the geometric shielding effect vary as the energy of incident electrons, the dimension of target molecule, the number of electrons in the molecule and the number of atoms constituting the molecule. The present investigations cover the impact energy range from 30 to 5000 eV. The quantitative total cross sections are compared with those obtained by experiments and other theories. Excellent agreement is observed even at energies of several tens of eV. It shows that the modified additivity rule approach is applicable to carry out the total cross section calculations of electron scattering by these molecules at intermediate and high energies, in particular over the energy range above 80 eV or so. It proves that the microscopic molecular properties, such as the geometrical size of the target and the number of atoms constituting the molecule, are of crucial importance in the TCS calculations. The new results for PH(CH₃)₂ and PH₂CH₃ are also presented at energies from 30 to 5000 eV, although no experimental and theoretical data are available for comparison. In the present calculations, the atoms are still represented by the spherical complex optical potential, which is composed of static, exchange, polarization and absorption terms.     

Rotational analysis of the ν2 band of NH2D

High-resolution diode laser spectra and medium-resolution F-T spectra of deuterated ammonia have been obtained in the 700- to 1030-cm⁻¹ region. Out of about 800 lines measured by diode laser spectroscopy, approximately 500 lines have been assigned to the ν₂ transitions of NH₂D. The parameters for the ground and ν₂ states of NH₂D have been derived by the simultaneous analysis of the infrared and microwave data. The standard deviation for the IR data is ∼8 × 10⁻⁴ cm⁻¹. It is shown that the energy levels of NH₂D in the ν₂ state are heavily perturbed by inversion-rotation interaction and that it is necessary to include higher order inversion-rotation interaction terms to obtain a satisfactory fit of the observed data.     

Rotational components of the v8 = 1, 2, and 3 and ground vibrational levels of CH3C15N for the frequency range 17–75 GHz

The microwave spectrum of methyl cyanide CH₃C¹⁵N was studied for the v₈ = 3 vibrational state in the frequency range of 17 to 75 GHz. In addition, some rotational components for the ground, v₈ = 1 and 2 were remeasured and these results compared to those found in the literature. The frequencies of 42 components were measured and these frequencies were used to produce a constant set which can be used to predict overall frequencies of spectral components in the ground, v₈ = 1, 2 up to an accuracy of 100 KHz and those for v₈ = 3, 4 up to an accuracy of 150 KHz. Previously obtained experimental data, available from the literature, and our own data for the ground, v₈ = 1 and 2, and the new data for v₈ = 3 are presented and compared with the frequencies obtained from a comprehensive equation derived from perturbation techniques.     

Production of CH （A2△） by multi-photon dissociation of （CH3）2CO,CH3NO2, CH2Br2, and CHBr3 at 213 nm

In order to realize electrostatic Stark deceleration of CH radicals and study cold chemistry, the fifth harmonic of a YAG laser is used to prepare CH(A2△) molecules through using the multi-photon dissociation of(CH3)2CO, CH3NO2, CH2Br2,and CHBr3 at ～ 213 nm. The CH product intensity is measured by using the emission spectrum of CH(A2△→ X2Π). The dependence of fluorescence intensity on laser power is studied, and the probable dissociation channels are analyzed. The relationship between the fluorescence intensity and some parameters, such as the temperature of the beam source, stagnation pressure, and the time delay between the opening of pulse valve and the photolysis laser, are also studied. The influence of three different carrier gases on CH signal intensity is investigated. The vibrational and rotational temperatures of the CH(A2△) product are obtained by comparing experimental data with the simulated ones from the LIFBASE program.     

Rotational analysis of the 9613 Å band of CH3D

The 9613 Å band of CH₃D has been photographed under high resolution using a path length of 640 m and a pressure of 593 Torr. The band is parallel in type and a rotational analysis has been carried out. The principal molecular constants for the upper state are:

$\text{T}{}_0\text{= 10404.770 (15)}\text{cm}{}^{\mathrm{?1}}\text{,}\text{B}\text{= 3.68941 (48)}\text{cm}{}^{\mathrm{?1}}$

. A few small (<0.2 cm^?1) rotational perturbations have been found in the excited state levels with K′ = 0 to 4. No transitions have yet been identified to levels with K′ > 4.The possibility of using the 9613 Å band as a means of measuring the $\text{D}\text{H}$ ratio in planetary atmospheres is discussed.     

Stability,metastability and spectroscopic constants of electronic states of NH− and CH−

Highly correlated ab initio methods were used in order to calculate potential energy curves (PECs) of the bound electronic states of CH^? and NH^? anions and the long-range parts of their excited states. The spin–orbit interaction between electronic states has been calculated for the cases in which the couplings were assumed to be responsible for perturbations. The spectroscopic constants of bound states were calculated from the PECs and compared with previous theoretical and/or available experimental values. Also, from the ground states of CH/CH^? and NH/NH^?, the adiabatic electron affinities were given and discussed.     

Ni+与CH3CH2CH2NH2反应机理的理论研究

用密度泛函方法在UB3LYP/6-311G++(d,p)理论水平上研究了Ni+在基态与CH3CH2CH2NH2的反应机理,全参数优化了[Ni,C3,N,H9]+基态势能面上各驻点的几何构型,并用频率分析方法和内禀反应坐标（IRC）方法对过渡态进行了验证。结果表明第一过渡金属离子Ni+与CH3CH2CH2NH2的反应为插入-消去机理,并计算找到了基态下该反应的最有利通道。     

NH3—CH3OH氢键团簇体系的从头计算研究

在ＨＦ／６－３１Ｇ，ＭＰ２／６－３１Ｇ水平下，对ＮＨ３－ＣＨ３ＯＨ氢键团簇体系进行了从头计算研究，给出了中性和离子团簇的各种平衡模型，解离通道及解离能，指出该团簇垂直电离后，可以发生一个簇的的质子转移过程，ＮＨ４和ＣＨ３Ｏ将为主要解离产物，相应于生成ＣＨ２ＯＨ与ＮＨ４的解离通道，由于存在的较高的能垒而不易进行。     

The a2ν2 ← sν2 bands of 14NH3 and 15NH3

Numerous transitions belonging to the a2ν₂ ← sν₂ hot bands of ¹⁴NH₃ and ¹⁵NH₃ have been identified and assigned in the long-path Fourier transform spectra of ammonia. The data have been processed to obtain effective molecular parameters for the a2ν₂ states of ¹⁴NH₃ and ¹⁵NH₃.     

High-J transitions in the ν2 bands of 14NH3 and 15NH3

The Fourier transform spectra measured using the multiple reflection absorption cell with a path length of 192 m are reported for the high-J transitions of the ν₂ bands of ¹⁴NH₃ and ¹⁵NH₃. More than 400 transitions which have been assigned for the first time in both ¹⁴NH₃ and ¹⁵NH₃ represent nearly 100% extension of the ν₂ data.     

Fourier spectrum of CH3OH between 950 and 1100 cm−1

The infrared spectrum ofCH₃OH between 950 and HOOcm⁻¹ has been measured by a high resolution Fourier transform spectrometer. This spectral region is of particular interest because of its overlapping with the CO₂ laser emissions used for exciting the CH₃OH laser. A catalog of 3410 assigned lines is presented, as well as the Taylor development tables for evaluating the energies of the upper levels of the corresponding transitions.     

Stark–Zeeman and Blokhintsev Spectra of Rydberg Atoms

Journal of Experimental and Theoretical Physics - The problem of Rydberg atomic spectra in crossed electric F and magnetic B fields (combined Stark–Zeeman effects), as well as an oscillating...     

Rotational analysis of the c3Πu–b3Πg system of P2

The rotationally resolved spectra of the c³Π_u–b³Π_g system of P₂ in the 16620–17860 cm^?1 region is reanalyzed here to obtain more assignments of the rotational lines and more accurate molecular constants. Approximately 500 spectral lines were assigned to six subbands: the Ω=0, 1 and 2 components of the (2, 3) band, the Ω=0 and 2 components of the (1, 3) band and the Ω=2 component of the (1, 2) band. Because of perturbations in the c³Π_u (υ=2) state, the Λ-doubling in the ³Π₂–³Π₂ subband of the (2, 3) band was resolved. By the weighted nonlinear least-squares fitting using two types of effective Hamiltonians, more accurate molecular constants for the υ′=1 and 2 levels in the c³Π_u state and for the υ″=2 and 3 levels in the b³Π_g state of P₂ were derived.     

CH,NH和OH自由基基态与低激发态分子结构与势能函数

用电子相关耦合簇方法CCSD(T)和aug-cc-pVTZ基函数计算研究了CH, NH和OH自由基分子基态与低激发态的结构与势能函数，导出了分子的光谱数据.结果表明，CH, NH和OH自由基分子基态分别为X²Π，X³Σ和X²Π，基态与低激发态的势能函数均可用Murrell-Sorbie function来表达.CH自由基分子低激发态a⁴Σ^－和⁶Σ^－的绝热 关键词： 电子相关耦合方法 势能函数 结构 自由基     

Structural phase transition in a perovskite-type NH3(CH2)3NH3CuCl4 crystal – X-ray and optical studies

X-ray powder studies and optical studies (polarized microscopic observation and linear birefringence studies) of the crystal NH₃(CH₂)₃NH₃CuCl₄ are presented. The X-ray powder studies revealed a change of symmetry from orthorhombic room-temperature phase to monoclinic phase above 434 K. A reversible phase transition of the first order at 434 K on heating and 432 K on cooling was observed in birefringence studies. Optical polarized microscopic observation revealed monodomain and multidomain states in the room-temperature orthorhombic phase with domain walls in (110) and (1-10) planes. The hypothetical prototypic phase is expected to be tetragonal. The change of symmetry from orthorhombic to monoclinic and expected domain structure was found above 434 K in the (010) plane.     

Vibrational spectra of an LiNO3–(CH3)2SO2 system

Raman and IR absorption spectra were studied and molecular relaxation characteristics of vibrations of the anion and solvent were calculated for an xLiNO₃–(1 – x)(CH₃)₂SO₂ system (x = 0.1, 0.2, 0.3, 0.4 M). It was found that it is impossible to increase the concentration of free ions involved in charge transfer in such a system by either increasing the temperature or changing the concentration composition in the studied range of x.     

Super-Resolved Raman Spectra of Toluene and Toluene–Chlorobenzene Mixture

In this paper, we present a method for “super-resolved” Raman spectroscopy which improves the resolution of obtained spectra. Experimental investigations were carried out on the spectra of toluene and a toluene–chlorobenzene mixture. A tunable Fabry–Perot filter is added to the detection channel and by measuring the spectra for several states of the filter a spectrum of higher resolution can be obtained after a decoding process. We demonstrate both a reduced linewidth in the pure toluene spectra and partial separation of the two overlapping peaks in the mixture.     

Mechanical Properties of Materials Based on Graphene C62H20 and Polyethylene (–CH2–CH2–)n

Technical Physics - The mechanical properties of materials based on graphene C62H20 and polyethylene (–CH2–CH2–)n have been studied using the semiempirical PM3 method, and visual...