Results suggest that there arc the most possible transitions at positions corresponding to the maximal variation of nuclear motions for a particular vibrational mode and transition energies calculated at the positions arc good agreement with experiment .

结果表明，核运动到最大位移处时，电子跃迁的几率最大 .在最大位移处进行垂直 跃迁能计算，结果与实验值吻合得很好。

Study on Vibrational Spectra of the Transition States of Reaction

CH 2NH 2~+&CHNH~++H 2反应 过渡态 振动光谱研究

When the laser intensity and pulse duration are fixed with the increase of vibrational quantum number the multi-photon resonance transition frequency becomes smaller which is consistent with the energy level distribution of non-harmonic oscillator .

当激光的强度和脉冲持续时间一定时，随着 振动能级的升高，各级多光子共振 跃迁的频率越来越小，说明了能级间隔越来越密，这与非谐振子的能级分布相吻合。

Vibrational spectra of transition metal crown ether complexes

冠醚 过渡金属络合物的 振动光谱

The vibrational frequencies and vibrational modes of reactants precursor complexs transition state successor complex and product were analyzed .

分析了反应物，前驱配合物， 过渡态，后继配合物和产物的振动频率及 振动模式。

Against this backdrop the optical vibrational and magnetic properties of transition metal complexes are presented and their investigation by the appropriate spectroscopy is described .

在这背景下，陈述 过渡金属配合物的光学、 振动和磁学性质，以及通过适当的光谱方法探讨这些性质。

In the scheme the ion is excited by two laser fields tuned to the first lower and higher vibrational sidebands and then by one laser tuned to the ion transition in an alternative way .

在本方案中，这个离子受到两个分别调到第一高、 振动边带的激光场和一个与离子 共振的激光场的轮流激发。

The vibrational frequencies and the Raman intensities of the transition metal M-pyridine complexes have been investigated by the calculations of the hybrid density functional theory .

本文采用杂化密度泛函理论计算了 过渡金属M-Py分子的基态 振动频率和拉曼光谱强度。

The imaginary vibrational frequency analysis of reactant products catalysts all the products transition sates and intermediates is performed .

对反应物、催化剂、所有 过渡态、 中间体和产物进行了频率分析。

Vibrational spectrum of β cristobalite and phase transition of cristobalite

β方石英的 振动光谱和方石英的 相变

By frequency calculations we studied the vibrational spectra of two transition states . The result shows that the vibration relates with imaginary frequency were contributed to the form of the product . Other vibrational frequencies and vibrational models of two structures were some different .

对两个 过渡态结构及能量大小简单比较后，计算了它们的 振动光谱，发现虚频所对应的振动模式有利于过渡态脱氢而生成产物，其他的振动频率和振动模式有一定的差异。

Theoretical calculation of vibrational and rotational transition probabilities for the atom-oscillator scattering

原子-振子散射 振转激发 跃迁几率的理论计算

Two kinds of mechanism of M1 transitions are discussed in the vibrational limit case of IBM - ⅱ . One is the transition caused by the breakage of F-spin other caused by the two-body part of the transition operator .

本文在IBM-Ⅱ的框架下，以 振动极限为例，讨论了M~1 跃迁的两种机制：F旋破缺引起的跃迁和跃迁算符两体部分引起的跃迁。

A vibrational resolved doubly excited state was measured for the first time . Furthermore an inner-valence excited state was also measured and the generalized oscillator strength of the inner-valence transition was calculated .

首次测量到一个 振动分辨双电子激发的超激发态，同时也测量到一个内价跃迁的超激发态，并计算了这个内价 跃迁的广义振子强度。

The vibrational mode analysis shows that the reaction mechanism is reliable . When using vibrational mode analysis to elucidate the mechanism we find that the only imaginary frequency of a transition state is always related to the breaking or forming bond .

在进行 振动模式分析的过程中我们发现， 过渡态的唯一虚频总是与被拉长的、即将断裂或新形成的键有关。

All reaction channels were fully investigated with the vibrational mode analysis to confirm the transition states and with electron population analysis to discuss the electron redistribution and to elucidate the reaction mechanism .

应用 振动模式分析充分研究了所有反应通道，并确认了 过渡态。应用电子布居分析讨论了电子再分配，并阐明了反应机理。

Synthesis Crystal Structure and Vibrational Spectrum of Inorganic-organic Transition Metal Borate and Vanadate

无机&有机 过渡金属硼氧酸盐、钒氧酸盐的合成、晶体结构和 振动光谱