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1.
A new anisotropic potential is fitted to {\it ab initio} data. The close-coupling
approach is utilized to calculate state-to-state rotational excitation
partial wave cross sections for elastic and inelastic collisions of He atom
with HBr molecule based on the fitted potential. The calculation is
performed separately at the incident energies: 75, 100 and 200~meV.The
tendency of the elastic and inelastic rotational excitation partial wave
cross sections varying with total angular quantum number $J$ is obtained. 相似文献
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The interaction potential of a He-BH complex is investigated by the coupled-cluster single-double plus perturbative triples (CCSD (T)) method and an augmented correlation consistent polarized valence (aug-cc-pV)5Z basis set extended with a set of (3s3p2dlflg) midbond functions. Using the five two-dimensional model potentials, the first three-dimensional interaction potential energy surface is constructed by interpolating along (r-re) by using a fourth-order polynomial. The cross sections for the rovibrational relaxation of BH in cold and ultracold collisions with 3He atom are calculated based on the three-dimensional potential. The results show that the △v =-1 transition is more efficient than the △v=-2 transition, and that the process of relaxation takes place mainly between rotational energy levels with the same vibration state and the △j=-1 transition is the most efficient. The zero temperature quenching rate coefficient is finite as predicted by Wigner's law. The resonance is found to take place around 0.1-1 cm^-1 translational energy, which gives rise to a step in the rate coefficients for temperatures around 0.1-1 K. The final rotational distributions in the state v = 0 resulting from the quenching of state (v = 1,j = 0) at three energies corresponding to the three different regimes are also given. 相似文献
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实验测定了激发波长在 591~ 594nm范围 ,压力在 0 .1~ 15Pa时 ,NO2 分子激光诱导荧光衰减曲线 ,作几何修正后应用Stern Volmer模型 ,得到了零压辐射寿命τ0 ( =1/k0 )和碰撞猝灭速率常数kq,结果与文献报道基本一致。对NO2 分子激发态能级的反常长寿命和一定压力下出现的双指数衰减等进行了较详细的讨论。 相似文献
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采用准分子激光泵浦的染料激光诱导的高分辨荧光技术,测定了NO2分子2B2电子激发态的荧光辐射寿命及其与激发波长、NO2分子气体压力之间的关系,结果表明荧光衰减曲线是单指数的,辐射寿命在20.44~72.53 μs之间变化,利用光谱涨落统计理论对(A)2B2电子态的反常长寿命进行了讨论. 相似文献
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首先用BFW势函数形式拟合了在CCSD(T)/aug-cc-pVQZ理论水平下计算的He-HCl相互作用能数据,获得了He原子与HCl分子相互作用的各向异性势;然后采用CC近似方法计算了He-HCl碰撞体系的微分散射截面和分波散射截面,并总结了分波散射截面的变化规律.结果表明,拟合势不但表达形式简洁,而且较好地描述了He-HCl系统相互作用的各向异性特征;利用碰撞体系分子间势的量子化学从头计算结果,可解决势能参数难以确定的问题.对进一步研究原子与分子碰撞机理有一定参考价值.
关键词:
各向异性势
势能参数
密耦近似
分波散射截面 相似文献
7.
系统地研究了(Ar,He,air,)三种环境下的缓冲气体压力以及激光能量对铅黄铜样品中LIBS谱的影响,并分析了不同环境气体中LIBS的时间分辨特性,寻找合适的实验条件以提高LIBS技术用于痕量分析的灵敏度和准确度. 相似文献
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低碰撞能下Ne原子对LiH分子转动猝灭的研究 总被引:1,自引:0,他引:1
用密耦方法首次研究了Ne原子和LiH分子低能碰撞下的转动猝灭过程.在碰撞能低于10-4cm-1时,弹性截面趋于常数值,非弹性截面随碰撞速度减小线性增加,遵循Wigner定则预言的趋势.对于一个给定的能量,总的猝灭截面是随着初始j的增加而减少的.当能量在0.01~100 cm-1范围内,弹性和非弹性截面均比其它的体系表现出更复杂的振荡行为,这主要是由于体系具有强的各向异性以及它们具有两个吸引阱而造成的.计算表明,在零温极限下,猝灭速率系数达到10-11cm3s-1数量级.当j=7速率系数出现反转结构. 相似文献
10.
本论文对Ne-Xe体系的势能曲线和束缚态能级作了系统的研究.采用耦合簇CCSD(T)方法和超分子近似,以及aug-cc-PVXZ(X=T,Q,5)基组,计算了Ne-Xe体系的相互作用势,并采用三种方案外推得到基底限值,给出了不同基底和外推方法下的势能曲线平衡位置和势阱深度.计算了Ne-Xe体系振转能级和各同位素基振动态的纯转动跃迁频率,及相应的光谱常数,并与实验结果进行了比较. 相似文献