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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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凤尔银 《安徽师范大学学报(自然科学版)》2007,30(3):250-253
简要介绍了原子与分子物理研究所,近几年来在小分子势能面、量子散射动力学和弱相互作用聚合物光谱等方面的理论研究. 相似文献
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非谐近似下双原子分子的振转波函数 总被引:2,自引:2,他引:0
从双原子分子简谐势近似波函数出发,由微扰理论得到在非性近拟和振转相互作用情形下的双原子分子振转波函数Frandck-Condon积分的表达式。 相似文献
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确定了室温下NO2分子在524-529.5nm区域的5个新振动带,并分析了每个振动带的转动结构,确定了这些带的带源、转动常数以及旋-转耦合常数等分子常数,实验结果表明,所有得到转动标识的谱线均属于平行跃迁, 电子激发态的振动能级与电子基态的高振动能级之间存在强烈的相互作用. 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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谐振子势下一种计算Franck-Condon重叠积分的新方法 总被引:1,自引:1,他引:0
本文利用非简并态的二级微扰理论,研究了谐振子势下多原子分子电子光谱中Franck-Condon重叠积分的计算方法,得到了单振动模Franck-Condon重叠积分的二级近似下的解析表达式,该表达式计算过程简单,并与精确计算结果进行了比较,表明近似结果在较大的振动量子数范围内具有很高的准确度. 相似文献
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He-LiH势能面的ab initio计算 总被引:6,自引:5,他引:1
采用超分子耦合簇理论CCSD(T)方法和由键函数3s3p2d1f组成的大基组,计算得到了He-LiH体系在冻结LiH键长情况下的全程势能面.该势能面存在2个势阱,较深的势阱对应于线性He-LiH构型,其中Rm为4.25a0,阱深为177.53cm-1 ,较浅的势阱对应于线性He-HLi构型,其中Rm为9.875a0,阱深仅为9.90cm-1,整个势能面表现强的各向异性. 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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电子轨道角动量效应-NH2自由基(0,V2,0)能级的理论计算 总被引:1,自引:1,他引:0
采用大振幅弯曲振动哈密顿,考虑到电子轨道解动量的Renner-Teller效应,理论上计算了NH2自由基A^ ̄2B1电子弯曲振动及其K型转动能级,计算结果在较大的能量范围内与实验数据符合较好。 相似文献