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1.
STUDY OF ANALYTIC POTENTIAL ENERGY FUNCTION AND STABILITY FOR PuOn+ WITH DENSITY FUNCTIONAL THEORY
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The theoretical study of PuOn+(n=1,2,3) using a density functional method shows that PuO+ (X6Σ-) and PuO2+ (X5Σ-, 7Σ-, 9Σ-) ions are stable, and the PuO3+ (4Σ+, 6Σ+) ion is unstable. The analytic potential energy functions of X6Σ- for PuO+ and X5Σ-, 7Σ-, 9Σ- for PuO2+ have been derived, and their force constants and spectroscopic data have been calculated. 相似文献
2.
Investigations of spectroscopic parameters and molecular constants for X1Σg+, w3Δu, and W1Δu electronic states of P2 molecule
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The potential energy curves (PECs) of three low-lying electronic states (X1Σg+, w3Δu, and W1Δu)of P2 molecule are investigated using the full valence complete active space self-consistent field (CASSCF) method followed by the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach in conjunction with the correlation-consistent basis set in the valence range. The PECs of the electronic states involved are modified by the Davidson correction and extrapolated to the complete basis set (CBS) limit. With these PECs, the spectroscopic parameters of the three electronic states are determined and compared in detail with the experimental data. The comparison shows that excellent agreement exists between the present results and the available experimental data. The complete vibrational states are computed for the w3Δu, and W1Δu electronic states when the rotational quantum number J equals zero and the vibrational level G(v), the inertial rotation constant Bv, and the centrifugal distortion constant Dv of the first 30 vibrational states are reported, which accord well with the experimental data. The present results show that the two-point extrapolation scheme can obviously improve the quality of spectroscopic parameters and molecular constants. 相似文献
3.
Spectroscopic investigations on NO+(x1∑+,a3∑+,A1Ⅱ) ion using multi-reference configuration interaction method and correlation-consistent sextuple b
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Three low-lying electronic states (x1∑+,a3∑+,and A1Ⅱ) of NO+ ion are studied using the complete active space self-consistent-field (CASSCF) method followed by highly accurate valence internally contracted multi-reference configuration interaction (MRCI) approach in combination of the correlation-consistent sextuple basis set augmented with diffuse functions, aug-cc-pV6Z. The potential energy curves (PECs) of the NO+(x1∑+,a3∑+,A1Ⅱ) are calculated. Based on the PECs, the spectroscopic parameters Re, De, ωe, ωeχe, α e, Be, and D0 are reproduced, which are in excellent agreement with the available measurements. By numerically solving the radial Schrödinger equation of nuclear motion using the Numerov method, the first 20 vibrational levels, inertial rotation and centrifugal distortion constants of NO+(x1∑+,a3∑+,A1Ⅱ) ion are derived when the rotational quantum number J is equal to zero (J = 0) for the first time, which accord well with the available measurements. Finally, the analytical potential energy functions of these states are fitted, which are used to accurately derive the first 20 classical turning points when J = 0. These results are compared in detail with those of previous investigations reported in the literature. 相似文献
4.
boldmath B3Σu-–X3Σg- transition in selenium dimer: ab initio multireference configuration interaction calculations
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Theoretical investigation of low-lying electronic states and B3Σu-–X3Σg- transition properties of selenium dimer using size-extensivity singly and doubly excitation multireference configuration interaction theory with nonrelativistic all-electron basis set and relativistic effective core potential plus its split valence basis set is presented in this paper. The spectroscopic constants of ten low-lying Λ-S bound states have been obtained and compared with experiments. Spin-orbit calculations for coupling between B3Σu- sates and repulsive 1Πu, 5Πu states have been made to interpret the predissociation mechanisms of the B3Σu- state. The lifetimes of B3Σu- (v=0~6) have been calculated with scalar relativistic effects included or excluded, respectively, and reasonably agree with experimental values. 相似文献
5.
The cross-sections for the reactions of muonium (anti-muonium) production in the high-energy electron (positron) scattering
by nuclei e
-(e
+) + Z↦Z + M
0(ˉM) + μ-(μ+) are calculated in dependence on energy and polarization of the initial electron (positron) and polarization of the final
μ-(μ+)-meson. Since this is a coherent phenomenon the cross-sections are proportional to Z2. For Z ∼ 100, due to the factor Z2, the cross-sections are large enough to be measured at the energies available for the HERA Collider at DESY. The results
are discussed in connection with a test of CPT invariance.
Received: 24 September 2002 / Accepted: 12 March 2003 / Published online: 27 May 2003 相似文献
6.
Accurate ab initio-based analytical potential energy function for S_2(~1△_g) via extrapolation to the complete basis set limit
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The potential energy curves(PECs)of the first electronic excited state of S_2(~1△_g) are calculated employing a multi-reference configuration interaction method with the Davidson correction in combination with a series of correlationconsistent basis sets from Dunning:aug-cc-p VX Z(X=T,Q,5,6).In order to obtain PECs with high accuracy,PECs calculated with aug-cc-p V(Q,5)Z basis sets are extrapolated to the complete basis set limit.The resulting PECs are then fitted to the analytical potential energy function(APEF)using the extended Hartree–Fock approximate correlation energy method.By utilizing the fitted APEF,accurate and reliable spectroscopic parameters are obtained,which are consistent with both experimental and theoretical results.By solving the Schr o¨dinger equation numerically with the APEFs obtained at the AV6Z and the extrapolated AV(Q,5)Z level of theory,we calculate the complete set of vibrational levels,classical turning points,inertial rotation and centrifugal distortion constants. 相似文献
7.
Influence of rotational excitation and collision energy on the stereo dynamics of the reaction: N(4S)+H2 (v = 0, j = 0, 2, 5, 10) →NH(X3∑-)+H
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The N+H2 reaction has attracted a great deal of attention from both the experimental and the theoretical community, and most of the attention has been paid to the first excited state N(2D) atoms in collisions with hydrogen molecules and the scalar properties of the reaction. In this paper, we study the stereo dynamical properties and calculate the reaction cross sections of the N(4S) + H2 (v=0, j=0, 2, 5, 10) → NH(X3Σ-) + H using the quasi-classical trajectory (QCT) method on an accurate NH2 potential energy surface (PES) reported by Poveda and Varandas [Poveda L A and Varandas A J C 2005 Phys. Chem. Chem. Phys. 7 2867], in a collision energy range of 25 kcal·mol-1-140 kcal·mol-1. Results indicate that the reactant rotational excitation and initial collision energy both have a considerable influence on the distributions of the k-j′ correlation, the k-k′-j′ correlation and k-k′ correlation. The differential cross section is found to be sensitive to collision energy. 相似文献
8.
Ab initio calculation of accurate dissociation energy, potential energy curve and dipole moment function for the A1∑ + state 7LiH molecule
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The reasonable dissociation limit of the A1∑+ state
$^{7}$LiH molecule is obtained. The accurate dissociation energy and the
equilibrium geometry of this state are calculated using a
symmetry-adapted-cluster configuration-interaction method in complete active space
for the first time. The whole potential energy curve and the dipole moment
function for theA1∑+ state are calculated over a wide
internuclear separation range from about 0.1 to 1.4\,nm. The calculated
equilibrium geometry and dissociation energy of this potential energy curve
are of R_{\e}=0.2487\,nm and D_{\e}=1.064\,eV, respectively. The unusual negative
values of the anharmonicity constant and the vibration-rotational coupling
constant are of \textit{\omega }_{\e}\textit{\chi
}_{\e}=--4.7158cm^{ - 1} and \textit{\alpha
}_{\e}=--0.08649cm^{ -1}, respectively. The vertical excitation
energy from the ground to the
A1∑+ state is calculated and the value is of 3.613\,eV at
0.15875nm (the equilibrium position of the ground state). The highly
anomalous shape of this potential energy curve, which is exceptionally flat
over a wide radial range around the equilibrium position, is discussed in
detail. The harmonic frequency value of 502.47cm1 about this state
is approximately estimated. Careful comparison of the theoretical
determinations with those obtained by previous theories about the
A1∑+ state dissociation energy clearly shows that the present
calculations are much closer to the experiments than previous theories, thus
represents an improvement. 相似文献
9.
The potential energy
function for ground state X5Σ- of the PuO molecule was worked out
by the quadratic configuration interaction of single and double substitution method, based
on the approximation of relativistic effective core potential for Pu atom and all-electron
6-311G basis set for O atom. The calculated results for Re,De,Be,αe,ωe
and ωeχe are 0.183nm,7.3909eV,0.3365,0.001642,781.15,and 2.77cm-1,respectively.In
addition,the thermodynamic functions ΔH0,ΔS0,ΔG0 and
Cp of the PuO(g) in standard state are also calculated,which are -118.88kJ/mol,96.16J/mol.K,-147.55kJ/mol,and
31.5656J/mol.K,respectively. All these results are in good agreement
with the experimental data. 相似文献
10.
A combined cavity ringdown (CRD) and laser induced fluorescence (LIF) spectroscopic study on the A1∑+-X1∑+ transition of CuH has been presented.The CuH molecule,as well as its deuterated isotopologue CuD,are produced in a supersonic jet expansion by discharging H2(or D2) and Ar gas mixtures using two copper needles.Different profiles of relative line intensities are observed between the measured LIF and CRD spectra,providing an experimental evidence for the predissociation behavior in the A1∑+ state of CuH.The lifetimes of individual upper rotational levels are measured by LIF,in which the J''-dependent predissociation rates are obtained.Based on the previous theoretical calculations,a predissociation mechanism is concluded due to the strong spin-orbit coupling between the A1∑+ state and the lowest-lying triplet 3∑+ state,and a tunneling effect may also be involved in the predissociation.Similar experiments are also performed for CuD,showing that the A1∑+ state of CuD does not undergo a predissociation process. 相似文献
11.
B. A. Brusilovsky 《辐射效应与固体损伤》2013,168(3-4):303-306
The effect of polymorphous transitions on the temperature dependence of the number of ions scattered in a given direction has been studied for different scattering angles. 相似文献
12.
为了研究 MeV能量离子在生物样品中的能量损失与能量离散, 分别使用1.0, 1.8和2.8 MeV质子和4.5 MeV氦离子分别辐照不同质量厚度的洋葱内表皮膜。 当质子穿过该生物样品后, 可以利用透射能谱测量透射离子的能量损失和能量离散。 实验结果显示, 在以上的生物样品中, MeV能量离子的能量损失值和TRIM程序模拟的结果相吻合, 但是透射离子的能量离散值却与TRIM程序模拟结果有很大的不同。 结合生物样品的结构不均匀的特性, 对Bohr能量离散理论进行了修正, 并发现修正后的Bohr能量离散理论计算结果与实验值符合得很好。 相似文献
13.
关于静电体系总能和相互作用能的几点讨论 总被引:3,自引:1,他引:2
在阐明静电体系总能和相互作用能的基础上,利用电动力学中得到的静电体系总有量公式W总=1/2∫ρdV,在电荷体分布的情况下,当电荷分割为n个体电荷元时,可以严格证明:limW互=W总。 相似文献
14.
M. A. Bueno 《Foundations of Physics Letters》1994,7(4):393-400
In this work it is derived Phipps's Lagrangian function and Phipps's Hamiltonian function. This allows the utilization of Phipps's interaction in the Lagrangian and Hamiltonian frameworks.Dedicated to Thomas E. Phipps, Jr. on the occasion of his 70th birthday (1995). 相似文献
15.
16.
光纤的能量传输特性及应用 总被引:5,自引:0,他引:5
着重分析了影响光纤传输能量以及光纤传输中造成能量损耗的因素。这些因素主要包括光纤材料、构造、光纤的折射率分布、光纤的长度和芯径、光纤的数值孔径和热效应以及耦合等。同时 ,结合激光二极管点火的实例 ,分析探讨了其背景和应用价值。结论是 :为了尽可能减少能量损耗、提高光纤输出的激光功率和激光功率密度 ,应当选取合适的激光工作波长、较小的光纤长度、较小的芯径和较小的数值孔径 ,应采用渐变折射率分布光纤 ,应减少弯曲与耦合 相似文献
17.
Summary A method is given to calculate the maximum compositional gradient in single crystals, grown by unidirectional solidification,
of binary or pseudobinary materials. The calculation is based on the data obtained from the phase diagrams. Compositional
gradients of HgTe-CdTe and PbTe-SnTe systems along the growth axis are shown. 相似文献
18.
光束截面的能量守恒及能量衍射发散度 总被引:1,自引:0,他引:1
证明了任何一个在真空中稳态传输的单色标量光束,在忽略了瞬逝波的条件下,其光束截面能量的径向分量E及轴向定量E都与轴坐标无关,它们都为不变量,文中还进一步给出了光束能量衍射分散度的X,Y分量的表达式。 相似文献
19.
Xueqian Fu Yazhong Zhou Feifei Yang Lingxi Ma Hai Long Yujie Zhong Peng Ni 《Entropy (Basel, Switzerland)》2021,23(2)
Petroleum agriculture, characterized by mechanization and chemistry, is developing rapidly in China. However, petroleum agriculture has not only brought food safety problems, but also caused great obstacles to the sustainable development of society. In view of the disadvantages of oil agriculture, we provide an upgrading plan for energy systems in agriculture. This work can help reduce carbon emissions and improve food security. We introduce the most advanced technologies in Chinese agricultural development and the technical scope includes new agricultural energy power generation, agricultural energy use and the safe operation of agricultural energy systems. We describe the detailed data of agricultural bioenvironmental and energy engineering to clarify the level of agricultural energy efficiency in China. The overall conclusion of this paper is that the deep integration of agriculture and energy internet has become the development trend of agricultural energy systems. 相似文献
20.
Yu-Hong Huang 《Applied Surface Science》2009,255(7):4347-4350
A small sandwiched transition region between the Au catalysis droplet and silicon nanowires (SiNWs) is proposed to investigate the diameter-dependent orientation of SiNWs grown by the vapor-liquid-solid (VLS) mechanism. Atomic-scale calculation shows that for a given transition region width, there is always a critical diameter. Below the critical value, surface energy dominates and the 〈1 1 0〉 orientation is preferred, whereas at larger diameters, the interphase energy dominates and SiNWs grow along the 〈1 1 1〉 direction. The variability of the critical diameter is also included in our model by adjusting the transition region width. The theoretical results are in agreement with those from experiments. 相似文献