H280Se分子的26个振动带转动结构的全拟合分析

阐述了全拟合分析方法的理论基础,通过对Ｈ２８０Ｓｅ分子２４个已知转动结构振动带的３５１６个上态能级的全拟合分析,得到１１２个基本光谱参数,拟合偏差为１０．６×１０－３ｃｍ－１。用这套基本光谱参数精确预言了首次记录的Ｈ２８０Ｓｅ分子（５００,Ａ１）和（４０１,Ｂ２）局域模振动带的转动结构,并在简正模和局域模下分别拟合得到有效振转光谱参数。将归属得到的Ｈ２８０Ｓｅ分子（５００,Ａ１）和（４０１,Ｂ２）振动带的２５２个上态能级并入全拟合中,得到１１４个基本光谱参数,拟合偏差为９．６２×１０－３ｃｍ－１。     

锗烷（GeH4）的高压超导相

通过从头算演化理论的结构预测方法,文章作者提出了GeH4的一个高压金属相结构（单斜C2/c）.这一结构包含奇特的“H2” 单元. 焓的计算结果表明,GeH4 在压力低于196 GPa时分解为单质Ge 和H2, 而在高于这一压力时C2/c结构稳定存在.在220 GPa压力下, 线性响应微扰理论的计算结果表明,C2/c结构的电子-声子相互作用参数为1.12, 其超导转变温度达到64 K.     

锗烷(GeH4)的高压超导相

通过从头算演化理论的结构预测方法,文章作者提出了GeH4的一个高压金属相结构(单斜C2/c),这一结构包含奇特的"H2"单元.焓的计算结果表明,GeH4在压力低于196 GPa时分解为单质Ge和H2,而在高于这一压力时C2/c结构稳定存在.在220 GPa压力下,线性响应微扰理论的计算结果表明,C2/c结构的电子一声子相互作用参数为1.12,其超导转变温度达到64 K.     

Franck-Condon Factors and r-Centroids of the B-X Bands of Be18O Molecule

Abstract

The Franck-Condon factors, q_v′,v″ and r-centroids, r_v′,v″, for the bands of the B¹Σ⁺ ? X¹Σ⁺ transition of Be¹⁸O molecule (420–520 nm) are determined. A comparison of calculated q_v′,v″ values with the experimental estimated intensities of the bands shows reasonable agreement.     

Analysis of Rovibrational Resonances Observed in the Microwave Spectrum of FCCCN

Microwave spectrum of fluorocyanoacetylene (FCCCN) produced by a glow discharge in pentafluorobenzonitrile (C6F5CN) was observed using a source modulation spectrometer with a free-space absorption cell. Rotational transitions in the range from J = 9-8 to 53-52 were observed for the vibrationally excited states of nu4 (C&sbond;C stretch), nu5 (CCN bend), nu6 (FCC bend), nu7 (CCC bend), and their associated overtone and combination states up to about 1000 cm-1. Most of the vibrational states above 500 cm-1 are perturbed by rovibrational resonances. The effective vibration-rotation constant of the nu4 state has a negative value (-0.4 MHz), although a vibration-rotation constant generally has a positive value in the excited state of the stretching vibrational mode in a linear molecule. This anomalous behavior is interpreted as due to the rovibrational resonances between the nu4 and several nearby states. By the simultaneous analysis of the states concerned, the unperturbed vibrational energy and rotational constant of the nu4 state are obtained to be 686.50(76) cm-1 and 2068.2387(21) MHz, respectively, where the uncertainties correspond to one standard deviation. Copyright 1999 Academic Press.     

Theoretical Jovian Atmospheric Absorption Profiles of the v3 Fundamental of GeH4

The recent detection of such trace constituents as germane, the tetrahydride of germanium GeH₄, in the atmosphere of Jupiter has generated considerable interest in both the chemistry and structure of the Jovian atmosphere. With this in mind, the detection of GeH₄ in the Jovian atmosphere is discussed, and computer simulated absorption profiles of the J-multiplets R(0)-R(10) under Jovian atmospheric conditions are shown.     

Rovibrational Analysis of the nu(2) Band of Diazirine-d(2)

The gas-phase IR spectrum of the nu(2) (A(1), 1610.33 cm(-1)) band of the deuterated isotopomer of diazirine, D(2)CN(2), a three-membered ring compound which belongs to the molecular symmetry point group C(2v), has been studied at a resolution of about 0.005 cm(-1). This vibrational mode which can be approximately described as N&dbond;N stretching is widely perturbed. This is due to various interactions with the tetrad consisting of the binary combinations nu(6) + nu(7) (A(1)), nu(7) + nu(9) (A(2)), nu(5) + nu(6) (B(2)), and nu(5) + nu(9) (B(1)), which form a relatively isolated pentad together with nu(2) in the wavenumber region 1560-1610 cm(-1). A simultaneous upper state analysis of nu(2) from a pentad model including these resonances has been performed and a set of spectroscopic parameters has been obtained. Since the four combination bands of the pentad are dark states, only band centers could be determined; in addition for nu(5) + nu(9) and nu(7) + nu(9) also the term (B - C)/2 has been obtained. A number of Coriolis interaction constants and the vibrational resonance (with nu(6) + nu(7)) parameter have been calculated as well. Copyright 2001 Academic Press.     

Calculation of Vibrational Parameters of an Electride-Like Molecule Li4C4H2N2 and the Pyridazine Molecule C4H4N2

Optics and Spectroscopy - The frequencies and intensities are calculated for fundamental transitions between vibrational states of an electride-like molecule Li4C4H2N2 that can be obtained from the...     

Phenomenological Analysis of Superdeformed Bands in Even-Even Nuclei

Phenomenological analysis of superdeformed bands in even-even nuclei is given.A method has been developed to determine the spins in superdeformed bands based on the relative energy spacings.     

Coriolis interaction in the local mode (n100;F2) combination states of GeH4

Coriolis interactions in local mode (n100) combination states of GeH₄ are studied. Three widely used local mode models, the normal mode model with Darling–Dennison resonance included (NMDD) model and the anharmonically coupled anharmonic oscillator (ACAO) model with two different kinds of bond stretching variable, were used to calculate the values of the interaction parameters. As a test of these three models, the Coriolis interaction parameters of the local mode (3100) combination bands of the ⁷⁴GeH₄,⁷²GeH₄ and ⁷⁰GeH⁴ species, recorded at a resolution of 0.015cm^-1 on a Bruker IFS120HR Fourier transform spectrometer, are compared with the calculated results. There is good agreement.     

A high resolution study of the transitions 4f 76s 2→4f 76s6p in the Eu I-spectrum

Eight transitions in the Eu I-spectrum connecting the ground state with configuration 4f ⁷ 6s ² with states of the configuration 4f ⁷ 6s6p were studied with high resolution laseratomic-beam spectroscopy. CW dye lasers operating in the wavelength regions 435–470 nm and 560–630 nm were used for this study. New data for the hyperfine structure in¹⁵³Eu were obtained as well as new and more accurate values for the isotope shifts between¹⁵¹Eu and¹⁵³Eu. The existing data for the hyperfine structure in¹⁵¹Eu were reproduced with an exception for the levelz ⁶ P _7/2.     

Simultaneous Analysis of the Rovibrational Levels upsilon(4)=1, 2, and 3 of HCCI and DCCI Based on Infrared Spectra

The energy levels upsilon(4)=1, upsilon(4)=2, and upsilon(4)=3 of DCCI have been analyzed by using the fundamental nu(4)(1) (470-520 cm(-1)) and the overtone 2nu(4)(0) (955-1005 cm(-1)) bands together with the hot bands 2nu(4)(0,2)<--nu(4)(1), 3nu(4)(1,3)<--2nu(4)(0,2), and 3nu(4)(1)<--nu(4)(1). In the case of HCCI the previously studied hot bands connected to nu(4) have been completed by adding 3nu(4)(1)<--nu(4)(1) into the analysis. The various l-type resonances have been taken into account in the analyses of both the isotopomers. Furthermore, the Coriolis resonance between the close-lying nu(3) and nu(4) of DCCI has been considered. Altogether, accurate values for the molecular constants and the resonance parameters have been obtained from simultaneous analysis and they have been compared with those from separate analyses for different levels. Copyright 2001 Academic Press.     

On the structure of amorphous sputtered Zr76Cu24 alloy

X-ray diffraction experiments have been performed on amorphous sputtered Zr₇₆Cu₂₄ alloy in order to investigate the structural relaxation induced by thermal annealing below the crystallization temperature. Contrary to the low-temperature thermal properties which are very sensitive to heat treatments, only weak modifications affect the short-range structural order as defined by the total radial distribution function.     

Experimental Ro-Vibrational Line Intensities for the v1 + v2 and v2 + v3 Bands of the D234S Molecule

Russian Physics Journal - The study of the absolute line intensities in the high-resolution spectrum of the D234S molecule in the range of 2300–2900 cm–1 has been carried out for the...     

The Application of Spreadsheet Programs for Analysis of Vibration-Rotational Bands

The use of commercially produced spreadsheets is demonstrated to be an efficient and rapid method for the determination of the spectral parameters of a vibration-rotational band with resolved fine structure.     

Partial Wave Analysis of Hydrogen Molecule Ion

A nonadiabatic procedure is proposed to obtain the eigensolutions of the hydrogen molecule ion. The partial wave behavior of the electron and the proton pair in the three lowest states is investigated in detail in this paper. The overlap of nodes for different partial waves of the protons is found.