Ground-state rotational constants of 12CH3D

An analysis of ground-state combination differences in the ν₂(A₁) fundamental band of ¹²CH₃D (ν₀ = 2200.03896 cm^?1) has been made to yield values for the rotational constants B₀, D₀^J, D₀^JK, H₀^JJJ, H₀^JJK, H₀^JKK, L^JJJJ, L₀^JJJK, and order of magnitude values for L₀^JJKK and L₀^JKKK. These constants should be useful in assisting radio searches for this molecule in astrophysical sources. In addition, splittings of A₁A₂ levels (J ≥ 17, K = 3) have been measured in both the ground and excited vibrational states of this band.     

Ground-state rotational constants of CH3D

An analysis of the ground-state combination differences in the ν₂(A₁) band of ¹³CH₃D (ν₀ = 2190.0485 cm⁻¹) has been made to yield accurate values for six ground-state rotational constants, B₀, D₀^J, D₀^JK, H₀^JJJ, H₀^JJK, and H₀^JKK.     

Ground-state rotational constants of 13CH3D

An analysis of the ground-state combination differences in the ν₂(A₁) band of ¹³CH₃D (ν₀ = 2190.0485 cm^?1) has been made to yield accurate values for six ground-state rotational constants, B₀, D₀^J, D₀^JK, H₀^JJJ, H₀^JJK, and H₀^JKK.     

Ground-state constants A 0 and DK 0 of 12CH3I from perturbation-allowed transitions

The upper levels of the bands v ₅ and v ₃ + v ₆ of CH₃I are coupled through a Fermi and an l(2, -1) resonance. This gives rise to perturbation-allowed transitions. Altogether, more than 200 such lines corresponding to three different K-value pairs have been observed between 1320 cm^-1 and 1520 cm^-1. By fixing the sextic constant H^K ₀ equal to zero, the following values were obtained: A ₀ = 5·173931(2) cm^-1 and D^K ₀ = 87·36(6) × 10^-6 cm^-1. The possible values of H^K ₀ and their effects on the results are discussed.     

MgH分子低激发态的光谱和分子常数

利用Davidson修正的内收缩多参考组态相互作用(MRCI+Q)方法,结合相关一致全电子基aug-cc-pwCV5Z优化计算了MgH分子5个低激发电子态(5Λ–S)的势能曲线. 为了得到高精确的光谱性质,计算中引入核价电子相关和相对论效应修正. 利用LEVEL8.0程序拟合修正的Λ-S束缚态的势能曲线,得到了相应的光谱常数、振动能级和分子常数,结果与近来的理论计算相比,本文的数值更接近实验值. 这些结果说明高精度的计算方法和引入相关修正对分析光谱性质是非常必要的,为进一步研究MgH分子高激发态的光谱和跃迁特性提供可靠的实验和理论参考.     

MgH分子低激发态的光谱和分子常数

利用Davidson修正的内收缩多参考组态相互作用(MRCI+Q)方法,结合相关一致全电子基aug-cc-pw CV5Z优化计算了MgH分子5个低激发电子态(5Λ–S)的势能曲线.为了得到高精确的光谱性质,计算中引入核价电子相关和相对论效应修正.利用LEVEL8.0程序拟合修正的Λ-S束缚态的势能曲线,得到了相应的光谱常数、振动能级和分子常数,结果与近来的理论计算相比,本文的数值更接近实验值.这些结果说明高精度的计算方法和引入相关修正对分析光谱性质是非常必要的,为进一步研究MgH分子高激发态的光谱和跃迁特性提供可靠的实验和理论参考.     

Ground-state geometries and stability of NaMg clusters using ab initio molecular dynamics method

The ground-state geometries, energetics and the stability of ( n =1-12) clusters are studied using ab initio molecular dynamics method. Our results indicate that the ground-state geometries of large clusters () are different from those of clusters where a trivalent impurity Al is added to the same monovalent host Na. Other features observed are an early appearance of 3-dimensional structure and a pentagonal growth path from n =6 up to n =11. As expected, the ground-state geometry of is not an icosahedron but can be viewed as a distorted form of one of the low lying geometries of cluster. In the energetically favored structures impurity atom Mg is never located at the center of the cluster. The stability analysis based on the energetics shows (8 valence electrons) to be the most stable. In addition there is a remarkable even-odd pattern observed in the dissociation energy and the second difference in energy which is absent in earlier studies of and clusters. Received: 16 September 1998 / Received in final form: 15 February 1999     

Ground-state constants, ab initio anharmonic force field, and equilibrium structure of F2BOH

The millimeterwave spectra of F₂¹⁰BOH and F₂¹¹BOH (difluorohydroxyborane) have been measured in their ground vibrational state. Accurate rotational and centrifugal distortion constants have been determined. The equilibrium geometry and anharmonic force fields have been calculated at the CCSD(T) level of theory. The ab initio centrifugal distortion constants and rotation-vibration interaction constants are compared to the experimental values. Some discrepancies are found and discussed. Particularly, it is explained why the semi-experimental structure is not reliable. The best equilibrium structure is: r_e(BF_cis) = 132.29 pm, r_e(BF_trans) = 131.29 pm, r_e(BO) = 134.48 pm, r_e(OH) = 95.74 pm, ∠_e(FBF) = 118.36°, ∠_e(F_cisBO) = 122.25°, and ∠_e(BOH) = 113.14°.     

Spectroscopic constants and molecular properties of diatomic carbides

Spectroscopic constants and molecular properties of the diatomic carbides BeC, BC⁺, BC, NaC, and MgC in their ground states have been studied in detail using hybrid HF/DF B3LYP method. The effect of basis set on spectroscopic constants and molecular properties have been studied systematically with the improvement of the quality of the basis set from cc-pVDZ to cc-pV5Z. These results have been extrapolated to the complete basis set (CBS) limit. The spectroscopic constants of these diatomic carbides agree very well with the experimental and theoretical results wherever available for comparison. Most of the spectroscopic constants of BC, BC⁺, and NaC and the molecular properties of these carbides are first reported.     

Ground-state pump-probe spectroscopy

The absorption/gain spectrum of a weak probe field is theoretically analyzed for an atomic three-level Λ system driven by a strong pump field and perturbed by collisions with buffer-gas atoms. It is assumed that both pump and probe drive the same transition. When the dark state is sufficiently long lived, the probe spectrum exhibits an extremely narrow (possibly subnatural-width) resonance. It is shown that coherence-preserving collisions drastically (both qualitatively and quantitatively) change the probe absorption spectrum even at a low collision frequency, when Dicke narrowing is negligible. Strong coherence effects on the resonance structure at low gas pressures is explained by a change in refractive index due to coherence-preserving collisions for particles in the resonant velocity group.     

Improved molecular constants for the and states of NaH

Improved molecular constants for the and states of the NaH molecule are presented. NaH molecules are produced by reactive scattering of H and Na₂ in a crossed beam experiment. High vibrational levels (6 9) of the NaH molecules are predominantly populated. Their excitation spectrum in the range has been measured using a new variant of Doppler spectroscopy. The transition frequencies involving the vibrational levels 2 8 in the and 6 9 in the state have been determined with an accuracy of better than . Using also previously published data a new set of molecular constants for the and state is derived. In particular, the vibrational dependence of the rotational constants B, D and H as well as some of v”-v' band origins for and is determined. The transition frequencies measured here or published previously are reproduced by these new coefficients with an accuracy of 0.1 cm^-1 [rms value] with a maximum deviation of 0.4 cm^-1. New RKR potential energy curves have been calculated up to the turning points of the levels v” = 9 in the state and v' = 25 in the state. Received 21 August 1999     

Ground-state hyperfine splitting of antihydrogen

ASACUSA collaboration at CERN’s antiproton decelerator (CERN AD) plans to measure the ground-state hyperfine splitting (GS-HFS) of antihydrogen () to test the CPT symmetry to high precision. Our scheme is to produce an (anti-) atomic beam with a novel two-frequency superconducting Paul trap, and to use sextupole magnets and a 1.4-GHz cavity to analyze the HFS resonance frequency.      

Ground-state spin of 59Mn

Beta-decay of ⁵⁹Mn has been studied at PSB-ISOLDE, CERN. The intense and pure Mn beam was produced using the Resonance Ionization Laser Ion Source (RILIS). Based on the measured β-decay rates the ground-state spin and parity are proposed to be J ^π = 5/2^-. This result is consistent with the systematic trend of the odd-A Mn nuclei and extends the systematics one step further towards the neutron drip line. Received: 17 November 2000 / Accepted: 16 February 2001     

Ground-state energy of quantum liquids

The kinetic (K ₄ ⁰ (n) and K ₃ ⁰ (n)) and potential (V ₄ ⁰ (n) and V ₃ ⁰ (n)) energies of ⁴He and ³He atoms have been found from the law of corresponding states and the experimental data on the dependence of the ground-state energies E ₄ ⁰ (n) and E ₃ ⁰ (n) on the density of the isotopes ⁴He and ³He. In the approximation of structureless quantum liquid, the potential energies are equal, V ₄ ⁰ V ₃ ⁰ (n) = (n), and the kinetic energies are inversely proportional to the atomic mass, $K_4^0 (n) = \frac{3} {4}K_3^0 (n)$ . The potential energy given by the expression V ⁰ = 4E ₄ ⁰ ? 3E ₃ ⁰ to a high accuracy is linear in the density n, which is associated with nearly an absence of short-range order in liquid helium. The kinetic energy of liquid ⁴He is given by the expression K ₄ ⁰ = 3(E ₃ ⁰ ? E ₄ ⁰ ), which agrees with the experimental data on neutron scattering in liquid ⁴He. The quantities K ₄ ⁰ (n) and K ₃ ⁰ (n) determine the scale of all thermodynamic characteristics in the temperature range where the effects of the particle statistics can be neglected.     

超重核的基态性质

用Skyrme Hartree Fock+BCS方法计算了超重核的基态性质,讨论了结合能、α衰变、形变、壳结构和自发裂变等问题.计算得到的结合能较好地反映了实验测量值,α衰变能与实验值符合很好.发现基本上有两种类型的超重核形变:在270108核附近的β2≈0.2的长椭球形变和在298114核附近的近球形形变.单粒子能级分布计算表明:在质子Z=108和中子N=162存在变形壳,在质子Z=114和中子N=184存在球形壳.用得到的α衰变能和Viola Seaborg公式估算了α衰变半寿命,能合理地符合实验测量值. The ground state properties of superheavy nuclei are investigated using the Skyrme Hartree Fock model. The pairing correlation is treated by the BCS method with the pairing δ force. Binding energies, α decays, spontaneous fissions, shell structures and deformations are discussed. Our calculations reproduce experimential binding energies and α decay energies.It is found that superheavy nuclei can be grouped with two kinds of deformations: i) well deformed prolate shapes (β2≈0.2) around 270108...     

NeNO分子光谱常数和非谐振力场的算法研究

本论文分别用从头算方法（B3LYP、MP2）结合基组cc-pVNZ (N ∈ {T,D,Q}) 及 6-311G、6-311G（2df,2pd）计算了NeNO分子的平衡几何结构、光谱常数和非谐振力场.结果表明：在MP2方法下计算的结果略优于B3LYP计算的结果;基组6-311G、6-311G（2df,2pd）下的结果相对优于cc-PVNZ (N=T,D,Q)得到的结果;MP2理论方法结合基组6-311G、6-311G（2df,2pd）基组计算的结果非常接近实验值,这些计算结果对实验测量某些光谱数据有较好的预测作用.     

Ground-state properties of boron-doped diamond

Boron-doped diamond undergoes an insulator-metal or even a superconducting transition at some critical value of the dopant concentration. We study the equilibrium lattice parameter and bulk modulus of boron-doped diamond experimentally and in the framework of the density functional method for different levels of boron doping. We theoretically consider the possibility for the boron atoms to occupy both substitutional and interstitial positions and investigate their influence on the electronic structure of the material. The data suggest that boron softens the lattice, but softening due to substitutions of carbon with boron is much weaker than due to incorporation of boron into interstitial positions. Theoretical results obtained for substitution of carbon are in very good agreement with our experiment. We present a concentration dependence of the lattice parameter in boron-doped diamond, which can be used for to identify the levels of boron doping in future experiments. The text was submitted by the authors in English.     

Partition functions and equilibrium constants of some positive molecular ions

Partition functions and equilibrium constants have been determined for the positively charged molecular ions CH⁺, NH⁺, OH⁺, MgH⁺, AlH⁺, SiH⁺, SH⁺, HCl⁺, CaH⁺, C⁺₂, CN⁺, CO⁺, N⁺₂, NO ⁺, SiO⁺ and for the molecule FeH.