原子-多原子分子反应的含时波包理论研究

基于Modified Jordan和Gilbert的势能面，运用SVRT(semirigid vibrating rotor target)模型和TDWP(Time-Dependent Wave Packet)方法，对D CH4，O(^3P) CH4反应体系进行了含时波包动力学研究，计算得到了不同初始振动态的总反应几率，总散射截面和热速率常数。通过对j=0时，v=0，1的反应几率的计算，看出H—CH3的振动激发，极大地提高了反应几率，而反应阈能明显降低，说明反应分子的振动能对分子的碰撞反应有重要贡献。     

Li2分子含时波包动力学的理论研究

利用含时量子波包方法计算得到了Li2分子的光电子能谱,并运用波包动力学理论对含有不同参量的光电子能谱现象给出了合理的解释。通过分析文中的直观图像,研究了波包的动力学过程。结果表明,泵浦-探测脉冲的延迟时间对光电子能谱的形状有重要的影响;在较短延迟时间下,能谱独特的四峰现象是由光诱导势的产生引起的。     

Li2分子含时波包动力学的理论研究

利用含时量子波包方法计算得到了Li2分子的光电子能谱,并运用波包动力学理论对含有不同参量的光电子能谱现象给出了合理的解释.通过分析文中的直观图像,研究了波包的动力学过程.结果表明,泵浦-探测脉冲的延迟时间对光电子能谱的形状有重要的影响;在较短延迟时间下,能谱独特的四峰现象是由光诱导势的产生引起的.     

原子-多原子分子反应的含时波包理论研究

基于Modified Jordan和Gilbert的势能面,运用SVRT(semirigid vibrating rotor target)模型和TDWP(Time-Dependent Wave Packet)方法,对D+CH4,O(3P)+CH4反应体系进行了含时波包动力学研究,计算得到了不同初始振动态的总反应几率,总散射截面和热速率常数.通过对j=0时,v=0,1的反应几率的计算,看出H-CH3的振动激发,极大地提高了反应几率,而反应阈能明显降低,说明反应分子的振动能对分子的碰撞反应有重要贡献.     

双原子分子多光子电离强场效应的含时波包动力学研究

强激光非线性条件下分子的多光子电离过程呈现出较为明显的强场效应．由于这种效应不能用传统的量子微扰论来处理。“缀饰态”模型方法提供了物理图象清晰的处理光与物质相互作用的方案．本文基于含时波包动力学的基本理论，将激光场看作经典场，利用“缀饰态”模型研究了强场下双原子分子（NO、RbI等）的多光子电离过程．研究表明，激光场的强度、泵浦-探测脉冲延迟时间等对多光子电离光电子能谱的形状有着重要的影响。而这种影响是由光诱导势引起的．另外，在研究具有两个连续态的Rbl体系时，自电离现象的发生也与势能面的交叉密切相关，并受外场强度的影响．本文计算模拟外场中分子的光电子能谱时所得到的强场效应对理解和实现原子分子过程的激光搛控具有重要的意义．     

应用于量子含时波包方法的高精度透明边界条件

本文提出了一种适用于量子含时波包方法的透明边界条件. 该量子含时波包方法结合分离变量表象方法使用的时候,本质上是具有谱收敛性质的. 相对于以往的复数吸收势,该透明边界条件的突出优点是其对于波函数的能谱分布并不敏感. 采用具有共振态的一维势垒散射模型,本文对该方法的特点做了阐述.     

HeICl络合物的振动预离解：含时黄金规则波包研究

用含时黄金规则波包法计算了ＨｅＩＣｌｖａｎ ｄｅｒ Ｗａａｌｓ络合物分子的振动了解寿命和离解碎片ＩＣｌ的终转动态分布。并与实验和其他理论计算帮了比较。波包计算所用的总传播时间实际上是解离碎片在振动退激发绝热势能面上的滞留时间。终态相互作用对终转动态分布起着决定性作用。并预言了ＨｅＩＣｌ终转动态分布对振动态的依赖。     

双原子分子多光子电离强场效应的含时波包动力学研究

强激光非线性条件下分子的多光子电离过程呈现出较为明显的强场效应.由于这种效应不能用传统的量子微扰论来处理,“缀饰态”模型方法提供了物理图象清晰的处理光与物质相互作用的方案.本文基于含时波包动力学的基本理论,将激光场看作经典场,利用“缀饰态”模型研究了强场下双原子分子(NO、RbI等)的多光子电离过程.研究表明,激光场的强度、泵浦-探测脉冲延迟时间等对多光子电离光电子能谱的形状有着重要的影响,而这种影响是由光诱导势引起的.另外,在研究具有两个连续态的RbI体系时,自电离现象的发生也与势能面的交叉密切相关,并受外场强度的影响.本文计算模拟外场中分子的光电子能谱时所得到的强场效应对理解和实现原子分子过程的激光操控具有重要的意义.     

He + H2+反应的含时量子波包法研究

基于多体项展式的分析势能函数[1],用三雏含时量子波包法对He H2 进行了准确的动力学计算.计算的结果表明在一定的能量范围内增加入射原子的平动能及振动量子数对该反应具有促进作用;而增加转动量子数不利于反应的进行,同时也计算了该反应的反应截面和速率常数.     

双原子分子多光子电离强场效应的含时波包动力学研究

强激光非线性条件下分子的多光子电离过程呈现出较为明显的强场效应.由于这种效应不能用传统的量子微扰论来处理,"缀饰态"模型方法提供了物理图象清晰的处理光与物质相互作用的方案.本文基于含时波包动力学的基本理论,将激光场看作经典场,利用"缀饰态"模型研究了强场下双原子分子(NO、RbI等)的多光子电离过程.研究表明,激光场的强度、泵浦-探测脉冲延迟时间等对多光子电离光电子能谱的形状有着重要的影响,而这种影响是由光诱导势引起的.另外,在研究具有两个连续态的RbI体系时,自电离现象的发生也与势能面的交叉密切相关,并受外场强度的影响.本文计算模拟外场中分子的光电子能谱时所得到的强场效应对理解和实现原子分子过程的激光操控具有重要的意义.     

Coupled channel approach to subbarrier fusion cross section

We present a reduced coupled channel method to treat a large number of coupled equations. This method is shown to be a good approximation to the exact coupled channel method for the fusion calculation even in the system involving strong coupling to high spin states. This method is applied to the analysis of subbarrier fusion cross sections for^148,150,154Sm+¹⁶O,²³²Th+¹⁶O and²³⁶U +¹²C. We show that the channel coupling to low-lying collective states can explain the magnitude of the fusion cross sections, whereas it underestimates the measured mean square values of spin distribution for²³²Th+¹⁶O and²³⁶U+¹²C. This discrepancy is discussed from the viewpoint of the WKB model.     

Time-dependent approach to the double-channel dissociation of the NaCs molecule induced by pulsed lasers

The dynamics of the double-channel dissociation of the NaCs molecule is investigated by using the time-dependent wave packet （TDWP） method with the ＂split operator-Fourier transform＂ scheme. At a given wavelength and intensity of laser pulse, the population of each state changing with time is obtained. The photo-absorption spectra and kinetic- energy distribution of the dissociation fragments, which exhibit vibration-level structure and dispersion of the wave packet, respectively, are also obtained. The results show that by increasing the laser intensity, one can find not only the band center shift of the photo-absorption spectrum, but also the change of the fragment energy. The appearance of the diffusive band in the photo-absorption spectrum and the multiple peaks in the kinetic-energy spectrum can be attributed to the effects of the predissoeiation limit and the external field.     

A wavepacket approach to gas-surface scattering: Application to surfaces with imperfections

A time dependent wavepacket approach is applied to diffractive scattering from surfaces with imperfections. This semiclassical method is based on Gaussian wavefunctions whose average positions and momenta are those of classical trajectories. The approach can be applied to arbitrary potentials. Positions, shapes and magnitudes of the diffraction peaks are obtained in a single calculation. In a first example the wavepacket method is applied to a stepped surface. The diffraction pattern is calculated for different incident scattering angles and for various regular and random distributions of steps with two different sizes. Second, the approach is used to study the scattering for an interaction potential modeling a corrugated surface with adsorbed atoms. The diffraction intensities are examined for several final scattering directions and again for regular and random arrangements of the adsorbed atoms.     

CO_2在与高振动激发NaH碰撞中的量子态分辨能量再分配

利用简并受激超拉曼泵浦激发NaH基态到高位振动态(ν″=14,J″=20)。研究了NaH(14,20)与CO_2(00°0)间的振转能量转移。利用吸收系数和瞬时Doppler线宽,得到不同池温下NaH(14,20)分子密度,测量CO_2(00°0,J)与NaH高振动态碰撞前后的瞬时泛频激光感应荧光谱线的相对强度,确定了CO_2(00°0,J=2~80)的初生态布居,它们呈现双指数转动分布。拟合实验数据得到两个转动温度T_(rot)=(650±80)和(1 531±150)K。较冷的分布约占CO_2(00°0)的79%,它是由弹性或弱非弹性碰撞产生的,因而CO_2只有很小的转动激发。另有21%的CO_2(00°0)较大地增加了转动能,故有较热的转动温度。对碰撞产生的CO_2(00°0,J)进行高分辨率瞬时泛频荧光谱线的轮廓测量,得到各转动态平移能的改变。对于CO_2(00°0,J=56~80),转移能从582cm~(-1)(对于J=60)增加到2 973cm~(-1)(对于J=80)。探测转动态布居数的改变,得到各转动态的产生速率系数k_(app)~J之和为(7.2±1.8)×10~(-10) cm~3·mol~(-1)·s~(-1),而平均倒空速率系数〈kdep〉=(6.9±1.7)×10~(-10)cm~3·mol~(-1)·s~(-1)。     

Interaction of auto-decayed states in molecule photodissociation processes

Summary The process of molecule photodissociation (PD) in the vicinity of the ionization threshold is studied with direct transitions into the dissociative continuum being accompanied by occupation of pre-dissociative Rydberg and quasi-stationary valence (non-Rydberg) configuration states interacting with each other. Interaction with valence configuration of ≈XY is shown to result in major rearrangement of series of Rydberg resonances (whose width and profile indices turn out to depend greatly on the position of valence configuration levels, their own widths and configuration interaction constant). Possibilities of interference stabilization of individual resonances are shown and conditions for formation of bound states, with continuum serving as the background, are discussed. Calculation of the NO molecule photodissociation spectrum (in the (68600⋎71200) cm⁻¹ region) is given.

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Riassunto Si studia il processo di fotodissociazione delle molecole in vicinanza della soglia di ionizzazione con transizioni dirette nel continuo dissociativo accompagnato dall'occupazione di stati di configurazione di Rydberg pre-dissociativa ed a valenza quasi stazionaria (non di Rydberg) che interagiscono tra di loro. Si mostra che l'interazione con la configurazione di valenza di ≈XY risulta in una maggiore ridisposizione di serie di risonanze di Rydberg (i cui indici di ampiezza e profilo appaiono dipendere in gran parte dalla posizione dei livelli di configurazione di valenza, le loro ampiezze e interazione di configurazione costanti). Si mostrano le possibilità di stabilizzazione d'interferenza di risonanze individuali e si discutono le condizioni per la formazione di stati legati, con il continuo che funge da sfondo. Si dà il calcolo dello spettro di fotodissociazione della molecola di NO (nella regione (68600|71200) cm⁻¹).

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Реэиме Йсследуется процсс фотодиссоциации молекул вблизи порога ионизации в спуае ирямъх переходов в диссциативнъій континуум, которъіе сопобождиіотся заполненим пре-диццоциативнъіх ридберровских и квази-стаіциохарнъих валентнъіх (не-Ридберговских) конфигурагуацоннъіх состояний, которъіе взаимодействуіот друт с друтом. Показъівается, что взаимодействие с валентной конфигурацей ≈XY приводит к перегруппировке ряда Ридбергобских резнансов (у которъх џірина и индексъи профилх сущестбенно завият ояпложения уровней валентной конфигурации, их собственнъіх ширин и конфигурационной постоянной взаимодействия. Ппказывается возможность интерференционной стабилизации индивидуальнных резонансов. Обуждаются условия для образования связанных состояний. Проводится вычисление для спектра фотодиссоциации молекулы NO (в области (68600|71200) см⁻¹).

     

Photoabsorption cross section of titanium to cobalt

Calculations of the photoabsorption cross section of the elements TiCo are compared with recent measurements. The structure seen near the 3p ionization threshold is explained by the large 3p–3d oscillator strength and the short lifetime of the 3p hole due to a super Coster-Kronig transition.     

Ratio of single K-shell ionization cross section to double K-shell ionization cross section in heavy-ion-atom collisions

The spectra of Ti Kα X-rays induced by He, C, N and O ions were measured with the use of a Bragg crystal spectrometer. The ratios of the integrated hypersatellite to diagram-plus-satellite X-ray yields were obtained. The previously obtained data on Cr, Fe and Ni Kα X rays induced by N ions were also analysed. It is found that the double K-shell vacancy production cross section is proportional to Z⁴₁.     

Spin distribution of evaporation residue cross section within a stochastic approach

The Langevin equation including particle emission was used to reproduce the recently measured spin distribution of evaporation residue cross sections in the reaction 16O+184W at beam energies of 84, 92,100, 108, 116 and 120 MeV. By comparing the theoretical calculations with the experimental data, the validity of the stochastic approach to dissipative fission is verified. Moreover, a pre-saddle nuclear viscosity coefficient of 5 x 1021 S-1 is extracted.