大港常压渣油临氮与临氢热反应过程中胶体稳定性变化研究

对比了大港常压渣油临氮和临氢热反应过程中的胶体稳定性变化。结果表明,随着反应时间的延长,在热反应生焦诱导期内,渣油样品的胶体稳定性迅速下降;开始生焦后,胶体稳定性缓慢下降。从组分组成和组分性质角度,对大港常压渣油样品在热反应过程中胶体稳定性变化原因进行了分析。结果表明,随着反应时间的延长,沥青质含量先上升、后下降,在生焦诱导期结束时达到最大值,与体系胶体稳定性的变化特征相一致。随着热反应的进行,饱和分和轻芳烃组分的含量在上升,重芳烃、轻胶质、中胶质、重胶质含量下降,临氮热反应过程中轻胶质、中胶质、重胶质含量的下降更为显著。对渣油样品各组分的数均相对分子质量和平均偶极矩进行了研究。结果表明,随着热反应的进行,轻、中、重胶质组分的数均相对分子质量和平均偶极矩呈下降趋势,而沥青质的数均相对分子质量和偶极矩先增大后减小,从而使沥青质和胶质的分子性质差别先增加后减小,与体系胶体稳定性的变化趋势一致;同时沥青质的偶极矩变化表明,强极性的沥青质优先聚集生焦、临氢热反应过程中,氢与催化剂的作用有助于抑制沥青质分子量增大和极性增强,从而有助于抑制生焦。     

Theoretical study with vibration–rotation and dipole moment calculations of quartet states of the CrCl molecule

The potential energy curves have been investigated for the 10 lowest quartet electronic states in the ^2s+1Λ^± representation below 30,000 cm^?1 of the molecule CrCl via CASSCF and MRCI (singly and doubly excitation with Davidson correction) calculations. The harmonic frequency ω_e, the internuclear distance r_e, the rotational constant B_e, the electronic energy with respect to the ground state T_e, and the permanent dipole moment μ have been calculated. By using the canonical functions approach, the eigenvalues E_v, the rotational constant B_v, and the abscissas of the turning points r_min and r_max have been calculated for the considered electronic states up to the vibrational level v = 19. Seven electronic states have been studied here theoretically for the first time. The comparison of these values to the theoretical results available in the literature shows a good agreement. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011     

CASPT2 and CCSD(T) calculations of dipole moments and polarizabilities of acetone in excited states

The acetone molecule is investigated in its ground state and valence ^1,3n-π*, ^1,3π-π*, and ^1,3σ-π* excited states and Rydberg ^1,3n-3s, ^1,3π-3?, ^1,3n-3p_y and ^1,3π-3p_y states using the CASSCF, CASPT2, and CCSD(T) methods. Equilibrium geometries of excited states are obtained and their changes with respect to the ground state are discussed. For most excited states the C_2v symmetry of the ground state is lowered to the C_s symmetry. A series of valence vertical and adiabatic excitation energies is presented along with excitation energies for Rydberg states. The main body of the paper contains Finite-Field Perturbation Theory (FFPT) calculations of electric properties of the vertically as well as geometry relaxed excited states. Dipole moments of valence excited states decrease significantly upon excitation, being about one half of the ground state dipole moment. Polarizabilities usually change upon excitation much less (increase by about 30%) but hyperpolarizabilities are enhanced up to one or two orders of magnitude. The orientation of the dipole moment is reversed in some vertically excited Rydberg states. Properties of the ground and excited states are discussed considering alterations of the electronic structure and shifts in the geometry.     

Ab initio investigation of the electronic and vibrational properties for the (CaLi)+ ionic molecule

A wide adiabatic study has been performed for numerous electronic states of CaLi⁺ molecular ion. The adiabatic potential energy curves and their spectroscopic constants (R_e, D_e, ω_e and T_e) have been calculated using an ab initio approach including a nonempirical pseudo-potential for the Ca and Li cores with the core polarisation potentials operator through full configuration interaction (FCI). Thereafter, the energies of vibrational levels and their spacing for all these states have been reported. In addition, the electric dipole moment curves have been investigated for the (1-19) Σ, (1-12) Π and (1-8) Δ electric states. Moreover it lets us check the extreme transition dipole moments (TDM). These behaviours of TDM are more accustomed to estimate the radiative lifetimes for all vibrational levels in 2¹Σ⁺ and 3¹Σ⁺ states. Also, the bound-bound and the bound-free contribution have been calculated precisely and by employing a Franck–Condon (FC) approximation.     

Propagation of a pair of vortices through a tilted lens

The propagation of a pair of vortices nested in a Gaussian beam through a tilted lens is studied. It is shown that after passing through the tilted lens, the relation between the transverse position of vortices and the tilt coefficient is linear in the propagation for isopolar vortex pair and vortex dipole, and in the three-dimensional (3D) case the vortex trajectories are sometimes like U or X shapes. With increasing the orientation angle of the vortex pair, the trajectories of vortices are circles for the both cases. The overlap of vortices may take place for the isopolar vortex pair, while the annihilation and revival of vortices occur for the vortex dipole in the propagation.     

原子介质中的多波混频相干控制

多波混频是一种重要的非线性光学过程,其在非线性光学和量子信息科学中有重要的应用.本文详细讲述了该领域的进展.在频域中,首先通过电磁诱导透明在实验上得到了共存的四六波混频信号,继而观察到了它们之间伴随着能量交换和时空干涉的相互竞争.此外,两个竞争的四六波混频之间的抑制增强以及相应的AT分裂也被实验证实了.在空间域中,研究了因为两束泵浦光之间干涉导致的电磁诱导光栅,对多波混频信号的空间移动和分裂也进行了讨论,并且得到了带隙孤子,涡旋孤子,有荷偶极孤子,以及二维表面孤子.这些概念可以扩展到量子领域,并且与之相关的一些效应具有研究价值.本文同时也讨论了多波混频在腔量子电动力学中,里德堡态中,以及全固态量子计算中的发展前景以及潜在应用.     

多极子阵列声波成像测井技术研究*

多极子阵列声波成像测井已经成为测井中主要方法之一,在地层评价与油气田开发中有重要作用。在已有理论与数值模拟的基础上,经过近十年的技术攻关,我们已经在多极阵列声波成像仪器制造、测试与数值处理等主要关键技术方面都取得了长足的进展,具体包括高温正交偶极子发射换能、高温低频单极子换能器、声系测试、多极子阵列声波测井高温电路及仪器集成、资料处理及解释等主要方面。所研制的仪器及资料处理方法,经过与国外同类仪器的测井结果进行了对比分析,验证了所研发的仪器的可靠性和处理方法的正确性,这些关键技术为我国声学测井仪器装备技术研发和快速发展打下了基础,提供了技术支撑。     

The microwave spectrum of cyanoformamide

The spectrum of cyanoformamide, NCCONH₂, has been measured between 18 and 40 GHz using a Hewlett-Packard spectrometer with Stark modulation. The molecule is somewhat unstable and could most conveniently be measured in a flow system. The quadrupole hyperfine structure due to the two nitrogen nuclei has been analyzed for the ground state, and quadrupole coupling constants, rotational constants, and centrifugal distortion constants have been determined for the ground state. A rough determination of the components of the electric dipole moment was possible from the Stark shifts of suitable transitions.