Transition probabilities of the X1Σ+, A1Π, B1Δ, C1Σ+, and D1Π states of the AlO+ cation

ABSTRACT

This study computes the potential energy curves of the X¹Σ⁺, A¹Π, B¹Δ, C¹Σ⁺, and D¹Π states of AlO⁺ cation and the transition dipole moments between them. The orders of the rotationless radiative lifetimes are 10–100?μs for the A¹Π state, 1–1000?ms for the B¹Δ state, 10?ns for the first well and 100?ns for the second well of the C¹Σ⁺ state, and 1?μs for the D¹Π state. Emissions of the B¹Δ–A¹Π and D¹Π–C¹Σ⁺ systems are so weak that they are hardly measured via spectroscopy, the emissions of the C¹Σ⁺–X¹Σ⁺, C¹Σ⁺–A¹Π, and D¹Π–X¹Σ⁺ systems are so strong that they can be detected readily, and emissions of the A¹Π–X¹Σ⁺ and D¹Π–A¹Π systems can be observed through spectroscopy only by a significant effort. There is a strong great similarity between spontaneous emissions of the A¹Π–X¹Σ⁺ system of the AlO⁺ cation and the A²Π–X²Σ⁺ system of the AlO radical. The emissions of the A²Π–X²Σ⁺ system of the AlO radical have been measured in outer space Therefore, it is highly possible that the emissions of the A¹Π–X¹Σ⁺ system of the AlO⁺ cation can be detected in the astrophysical media.     

Franck–Condon Factors and r‐Centroids for the B–, C–, F–, and G–X Band Systems of YF Molecule

The Franck–Condon factors and r‐centroids, which are very closely related to relative transition probabilities, have been evaluated by a more reliable numerical integration procedure for the B¹π–X¹Σ⁺, C¹Σ⁺–X¹Σ⁺, F¹Σ⁺–X¹Σ⁺, and G¹π–X¹Σ⁺ band systems of the YF molecule, using suitable potentials.     

Infrared spectra of CS2: Measurement of “hot” bands associated with the 2325 cm−1 and 2962 cm−1 bands

The 12⁰1-00⁰0 and 02⁰1-00⁰0 transitions of CS₂ have been measured with a resolution of 0.025 cm^?1. The following “hot” bands associated with these transitions were also measured 13¹1?01¹0, 22⁰1? 10⁰0, 14⁰1?02⁰0, 14²1?02²0, 03¹1?01¹0, 12⁰1?10⁰0, 04⁰1?02⁰0, 04²1?02²0, 13¹1?11¹0, and 22⁰1?20⁰0. Improved rotational constants are given for the ground state and the first bending state. A consistent set of band constants is given for all the above vibrational transitions.     

Infrared spectrum of HCN and HCN

The high-resolution spectrum of H¹²C¹⁴N has been measured near 4870 and 6060 cm⁻¹. The following bands have been identified and analyzed: 01¹2-00⁰0, 02⁰2-01¹0, 02²2-01¹0, 04⁰1-00⁰0, 11¹1-00⁰0, 12⁰1-01¹0, and 12²1-01¹0. The C---N stretching fundamental (ν₃) of H¹²C¹⁵N has also been measured near 2100 cm⁻¹. This fundamental is found to be 3 cm⁻¹ higher than previously reported. Other bands that have been identified in the H¹²C¹⁶N spectrum are 03¹0-00⁰0, 04⁰0-01¹0, 04²0-01¹0, and 01¹1-01¹0.     

Line intensities of Co2 in the 2.0 micron region

The line intensities of the three δ-δ bands of CO₂ and their associated Π-Π hot bands in the 2.0 υ region have been measured using a combination of long optical paths and low sample pressures with high resolution (0.035 cm^-1). These intensities yield total band strengths of 0.200, 0.969, 0.288, 0.0017, 0.062 and 0.028 cm^-2 atm^-1 at 296 K for the 04⁰1-00⁰0, 12⁰1-00⁰0, 20⁰1-00⁰, 05¹1-01¹0, 13¹1-01¹0 and 21¹1-01 ¹0 bands, respectively. The rotationless dipole moment matrix element and the German-Wallis coefficients are also determined for each band.     

Infrared spectrum of CS2: “Hot” bands associated with the 2185 cm−1 band and evidence for the CS2 laser assignment

The 10⁰100⁰0 band of CS₂ has been measured with a resolution of 0.030 cm^?1. The following “hot” bands associated with this transition were also measured and analyzed: 11¹101¹0, 12⁰102⁰0, 12²102²0, 13³103³0, 20⁰110⁰0, 30⁰120⁰0, 21¹111¹0, and 22⁰112⁰0. In addition, the 10⁰100⁰0 bands of the isotopic species ¹³C³²S₂, ¹²C³²S³³S, and ¹²C³²S³⁴S were measured in natural abundance. With the results of these measurements it is shown that the 02⁰112⁰0 transitions do indeed coincide with the CS₂ laser transitions, as do the 00⁰110⁰0 transitions. New arguments are given favoring the latter assignment.     

Rotational and vibrational temperatures of electronically excited BiN radicals in a chemiluminescent flame

Rotational and vibrational temperatures of electronically excited BiN radicals in a low-pressure Bi_x+N/N₂*/N₂+Ar chemiluminescent flame have been deduced from high-resolution Fourier-transform emission spectra. Bands of three electronic transitions, a³Σ⁺(a₁1)→X¹Σ⁺(X0⁺), b⁵Σ⁺(b₁0⁺)→X¹Σ⁺(X0⁺), and b⁵Σ⁺(b₁0⁺)→a ³Σ⁺(a₁1), were analysed to determine the optical temperatures in the a³Σ⁺(a₁1) and b⁵Σ⁺(b₁0⁺) states. The rotational temperatures characterising the rotational populations in the a₁1, v=0 and 1 states were determined from the a₁→X, 0-2, 0-3, 0-4, 1-1, and 1-2 bands. The b₁→X, 0-8 and 0-11 bands, and the b₁→a₁, 0-0 bands served to determine the rotational temperature of the radicals in the b₁0⁺, v=0 state. The temperatures derived from the various bands and transitions were well consistent and the mean rotational temperature was determined to be 353±18 K, which is close to the translational temperature of the gas.Vibrational temperatures of the radicals in the a₁1 and b₁0⁺ states were derived from band intensities of the a₁→X and from the b₁→X as well as b₁→a₁ systems, respectively. The Franck-Condon factors needed were calculated with RKR potentials deduced from literature values of the rotational and vibrational constants in the three states involved. The a₁1 vibrational temperature (336±21 K) was close to the rotational temperature, while the b₁0⁺ vibrational temperature (438±36 K) differed, likely due to the previously observed perturbation of the b₁0⁺ state.     

High sensitivity CW-cavity ring down spectroscopy of CO2 near 1.35 μm (I): line positions

The absorption spectrum of carbon dioxide in natural isotopic abundance has been investigated by CW-cavity ring down spectroscopy with a new setup based on fibred distributed feedback (DFB) laser diodes. By using a series of 25 DFB lasers, the CO₂ spectrum was recorded in the 7123–7793 cm⁻¹ region with a typical sensitivity of 3×10⁻¹⁰ cm⁻¹. A 2125 transitions with intensities as low as 1×10⁻²⁹ cm/molecule were detected and assigned to the ¹²C¹⁶O₂, ¹⁶O¹²C¹⁷O and ¹⁶O¹²C¹⁸O isotopologues. For comparison, only 357 of them were previously reported from Venus spectra and 344 transitions were included in the 2004 version of the HITRAN database. The band by band analysis has led to the determination of the rovibrational parameters of 28, 2 and 6 bands for the ¹²C¹⁶O₂, ¹⁶O¹²C¹⁷O and ¹⁶O¹²C¹⁸O isotopologue, respectively. While the uncertainty on the experimental line positions is on the order of 5×10⁻⁴ cm⁻¹, the average deviation from the ¹²C¹⁶O₂ calculated values provided by the most recent version of the carbon dioxide spectroscopic databank (CDSD) is −2.8×10⁻³ cm⁻¹ with an root mean square (rms) deviation of 3.5×10⁻³ cm⁻¹. Maximum deviations in the order of 0.02 and 0.12 cm⁻¹ were evidenced for some bands of the ¹⁶O¹²C¹⁷O and ¹⁶O¹²C¹⁸O minor isotopologues. The obtained results improve significantly the previous measurements from Venus spectra and will be valuable to refine the sets of effective Hamiltonian parameters used to generate the CDSD database.     

Lifetimes of the levels 31P, 41P and 51P in Li II by the beam-foil technique

Radiative lifetimes of the Li II levels 3¹P, 4¹P and 5¹P are extracted from the observed vacuum-UV-transitions 3¹P → 2¹S, 4¹P → 2¹S, and 5¹P → 2¹S, respectively. The measured values agree well with theory.     

Ne原子的1s光电离及其Auger衰变过程的理论研究

利用基于多组态Dirac-Fock理论方法的研究原子结构和性质的程序GRASP92和RATIP以及最新发展的研究光电离和辐射复合过程的程序RERR06,研究了光子能量为947.9 eV时Ne原子的1s光电子谱及其相应的Auger衰变过程.所得结果与其他的理论结果和实验结果符合得很好.通过分析光电离伴随态Ne⁺1s^-12p^-1（^1,3Ｐ）3p的Auger衰变过程可知：3p旁观的Auger跃迁是主要的衰变机制,Ne⁺1s^-12p^-1（¹Ｐ）3p的Auger强度整体上大于Ne⁺1s^-12p^-1（³Ｐ）3p的Auger强度.同时,也预言了光电离伴随态Ne⁺1s^-12p^-1（^1,3Ｐ）3p产生的Ne⁺,Ne²⁺和Ne³⁺末电离态离子的相对丰度分别为0.02,0.58和0.41. 关键词： 光电离 Auger衰变 多组态Dirac-Fock方法     

Accurate spectroscopic calculations of the 19 Λ-S states and 36 Ω states of the BC+ cation

This work computed the potential energy curves of 19 Λ-S states, which arose from the first five dissociation limits of BC⁺ cation, B⁺(¹S_g) + C(³P_g), B⁺(¹S_g) + C(¹D_g), B⁺(¹S_g) + C(¹S_g), C⁺(²P_u) + B(²P_u), and B⁺(¹S_g) + C(⁵S_u). The calculations were done for internuclear separations from 0.08 to 1.07 nm. The potential energy curves of 36 Ω states yielded from these Λ-S states were also calculated. Core-valence correlation and scalar relativistic correction, basis set extrapolation as well as Davidson correction were accounted for. Of these Λ-S states, the c¹Σ⁺, D³Π, 2¹Π, 2³Σ⁺, 2¹Δ, 3¹Σ⁺, and 4¹Σ⁺ had double wells; the 3³Π and 3¹Π states had three wells; the C³Σ^? and D³Π states were inverted with the spin-orbit coupling effect included; and the second wells of c¹Σ⁺, D³Π and 3¹Σ⁺ states, the second and the third wells of 3³Π state as well as the third well of 3¹Π state were very weakly bound, which well depths were smaller than 400 cm^?1. The spectroscopic parameters were determined for all the states. The vibrational properties were predicted only for some weakly bound states. The spin-orbit coupling effect on the spectroscopic parameters was evaluated.     

Perturbations in the A1Π, v = 0 state of 12C18O investigated via complementary spectroscopic techniques

The A¹Π(v = 0) level of ¹²C¹⁸O has been reinvestigated using three different high-resolution spectroscopic methods: (1) 2 + 1′ resonance-enhanced multiphoton ionisation of the A¹Π ? X¹Σ⁺(0, 0) band using narrowband lasers in a Doppler-free geometry; (2) Fourier-transform emission spectroscopy in the visible range probing the B¹Σ⁺ ? A¹Π(0, 0) band in a discharge; (3) Fourier-transform absorption spectroscopy in the vacuum-ultraviolet range measuring the A¹Π ? X¹Σ⁺(0, 0) and B¹Σ⁺ ? X¹Σ⁺(0, 0) bands at multiple temperatures ranging from 90 to 900 K. An effective-Hamiltonian analysis of A¹Π, v = 0 levels was performed up to J = 44 which quantitatively addresses perturbations by the e?³Σ^?(v = 1), d³Δ(v = 4), a′³Σ⁺(v = 9), D?¹Δ(v = 0), and I?¹Σ^?(v = 0, 1) levels.     

Wavefunctions and oscillator strengths for MgIX,SiXI, ArXV,CaXVII and FeXXIII

Configuration interaction wavefunctions for the 1s²2s^{2 1}S, 1s²2s2p³P⁰,¹p⁰ and 1s²2p^{2 3}P,¹D,¹S, states are calculated for MgIX, SiXI, ArXV, CaXVII and FeXXIII and are used to calculate oscillator strengths, both the length and velocity forms, for transitions between these states.     

FTIR study of 11 interacting vibrational states of CH2DI

Rotational level structure of 12 vibrational states of CH₂DI with energies in the 1000-1800 cm⁻¹ region has been retrieved from high resolution (0.001-0.003 cm⁻¹) FTIR spectra. Eleven vibrational states, namely, 2¹, 3¹6¹(A′), 5¹(A′′), 3¹6¹(A′′), 6²(A′), 5¹(A′), 6¹(A′) 6¹(A′′), 2¹3¹, 6²(A′′), 3²6¹(A′) and 3¹5¹(A′′) have been found to interact. A total of 27 919 transitions belonging to diverse fundamental, combination and hot bands were assigned and used in the combined nonlinear root mean square fit to give the band centers, rotational, centrifugal distortion and coupling parameters of the states under investigation. The RMS deviation of the fit has been demonstrated to be 0.000218 cm⁻¹. The number of the coupling parameters required to reproduce the observed spectra with the experimental uncertainty appeared to be 46.     

Low-lying electronic states of BeH+ with the effect of inner electrons

The potential energy curves of the low-lying electronic states of BeH⁺ molecular ion are performed by using highly accurate multi-reference configuration interaction with AV5Z basis sets for H atom and ACV5Z basis set for Be atom, 1s inner shell of Be is considered as the core orbit and the active orbit, respectively, which are used to characterise the spectroscopic properties of a manifold of singlet and triplet states. Fourteen electronic states correlated with eight dissociation channels are investigated, we have found that the a³Σ⁺ and c³Σ⁺ both are bound states, the 3³Σ⁺ possesses double wells, and the C¹Σ⁺, 3³Σ⁺, 2³Π, 2¹Π, 1¹Δ, 1³Δ, 2³Δ and 2¹Δ states are studied for the first time. Transition dipole moment, Franck–Condon factors q_υ′υ^″ and Einstein coefficients A_υ′υ^″ for A¹Σ⁺–X¹Σ⁺, 2¹Π–B¹Π, c³Σ⁺–a³Σ⁺ and b³Π–a³Σ⁺ systems have been calculated. Radiative lifetime of A¹Σ⁺–X¹Σ⁺ band system has also been determined.     

High accuracy calculation of the hydrogen negative ion in strong magnetic fields

Using a full configuration-interaction method with Hylleraas-Gaussian basis function, this paper investigates the 1¹0⁺, 1¹(–1)⁺ and 1¹(–2)⁺ states of the hydrogen negative ion in strong magnetic fields. The total energies, electron detachment energies and derivatives of the total energy with respect to the magnetic field are presented as functions of magnetic field over a wide range of field strengths. Compared with the available theoretical data, the accuracy for the energies is enhanced significantly. The field regimes 3 < γ < 4 and 0.02 < γ < 0.05, in which the 1¹(–1)⁺ and 1¹(–2)⁺ states start to become bound, respectively, are also determined based on the calculated electron detachment energies.     

分子间费米共振增强二元溶液体系的受激拉曼散射研究

研究了液芯光纤内不同体积比的甲苯和间二甲苯二元混合溶液的受激拉曼散射.实验结果表明:在不同的体积比之下二元溶液的环呼吸振动模式1002 cm^-1,甲基的CH伸缩振动模式2920 cm^-1 以及芳香环CH对称伸缩振动模式3058 cm^-1的拉曼带同时产生受激拉曼辐射,并且2920 cm^-1 和 3058 cm^-1 拉曼带的一阶受激拉曼散射阈值要低于1002 cm^-1拉曼带的二阶 关键词： 分子间费米共振 二元溶液 受激拉曼散射 拉曼散射截面     

K-shell Auger rates for multiply-ionized atoms: I. Neon

Theoretical Auger rates for the various terms of electron configurations 1s¹2s²2pⁿ, 1s¹2s⁰2pⁿ and 1s¹2s¹2pⁿ to the final terms after the Auger transitions are presented. The calculations are performed with the Hartree-Fock-Slater model. These rates can be conveniently used in the analyses of Auger-electron spectra produced, in particular, by heavy-ion collisions with neon.     

InP的多声子红外吸收

利用高分辨的傅里叶光谱仪,在400—4000cm^-1和11—300K范围内,观察到一些其吸收系数为10^-1cm^-1的新弱吸收峰,频率位置为996,965,932,838,806,776,742,718,590,558,538cm^-1。从这些弱吸收峰的频率位置和温度依赖关系,可以认为它们是由于三声子的晶格吸收过程所引起的。对此,我们做了适当的指认。此外,我们首次利用红外吸收法证实,LEC(B₂O₃)-CZInP单晶存在B玷污,其玷污量大约是10¹⁶cm^-3。 关键词：     

FTIR Spectrum of the ν3 Band of HCOOD

The Fourier transform infrared spectrum of the monodeuterated isotopic species of formic acid, HCOOD, measured with a resolution of 0.004 cm⁻¹ has been studied in the region of the ν₃ fundamental band centered at 1772 cm⁻¹. In addition, IR transitions in the 7¹→5¹7¹ and 9¹→5¹9¹ hot bands have been found and assigned in the region of the ν₅ band, which was previously measured with a resolution of 0.003 cm⁻¹. This enabled us to increase significantly the number of experimental data. In the course of the investigation, the band centers and the rotational, centrifugal distortion, and interaction parameters of the 3¹, 5¹7¹, and 5¹9¹ coupled vibrational states have been determined. The total numbers of transitions assigned and included in the fit were 2193 for the ν₃ band, 602 for the ν₅+ν₇ combination band, and 657 and 516 for the 7¹→5¹7¹ and 9¹→5¹9¹ hot bands. The standard deviation of the fit was 0.000283 cm⁻¹. The values obtained for the band origins are 1772.119(24) cm⁻¹ for ν₃, 1732.084(24) cm⁻¹ for ν₅+ν₇, and 1680.962939(64) cm⁻¹ for ν₅+ν₉.