双原子分子

The final refinement converged to R=0.0686 and 0.0688. In the two complexes, the metal atom is coordinated with one nitrogen atom of alkylamine and three sp^2 nitrogen atoms from NTB and one oxygen atom from H~2O to form a distorted trigonal-bipyramid configuration.

配合物中的金属原子与配体NTB分子中的一个烷胺氮原子、三个sp^2氮原子和一个水分子中的氧形成五配位的扭曲三角双锥构型。

Nitric oxide is the only diatomic messenger molecule that have ever been discovered.

一氧化氮是已发现的唯一一个双原子生物自由基信使分子。

Since most of the large molecules containing phosphorus element have double bonds, it is necessary to consider the special structures of double bonds in order to deal with these large systems more accurately. So, based on density functional theory and electronegativity equalization principle, applying a general atom-bond electronegativity equalization method , using separated program, through regression and least-squares optimization , the parameters of atoms and bonds in molecules are determined . By these parameters , the charge distributions and the energy of some molecules containing phosphorus element, especial the fragment of DNA, RNA, are calculated . The results are quite good.

由于这些含磷生物大分子体系都含有双键，为了明确的处理双键，进而更准确的解释带有双键和共轭双键的含磷生物大分子结构与性质的关系，我们以密度泛函理论~([1-4])和电负性均衡原理~([5-9])为基础，应用和开发原子-键电负性均衡方法中的σπ模型，利用最小二乘法，拟合确定了一些分子（含碳、氮、氧、氢以及磷等原子）的各种类型原子及化学键区域的参数，并利用上述参数计算了一些多聚核苷酸的电荷分布以及分子的总能量，进行了讨论，得到的结果可以和从头算相媲美。

The one-dimensional time-dependent Schrdinger equation was numerically solved with the symmetric splitting of the short-time exponential propagator and the fast Fourier transformation, and influence of intensity and pulse with on ionization of linear multi-ation molecular ion in two-color laser fields was researched.

利用短时指数传播子对称分割法和快速傅里叶变换技术，数值求解了一维含时Schrodinger方程，探讨了双色激光场中激光的基波和谐波强度之间的不同配比以及脉宽对线性多原子分子离子电离的影响。

Meanwhile, the isomer with a larger change of dipole moment has larger value of the first hyperpolarizability during the charge-transfer process.

5， 6， 7顶点双取代碳硼烷桥连分子受推拉电子基的影响，5， 6， 7顶点碳硼烷的构型发生一定变化，碳硼烷中两个C原子间的距离变长；同时碳硼烷中两个C原子取代位置的不同，影响了分子的稳定性和极化率，取代基团与碳硼烷中成键数较低的C原子相连的异构体，稳定性较好且具有大的极化率； 5，6，7顶点双取代碳硼烷桥连分子形成一维结构有利于分子内电荷转移，在电荷转移过程中偶极矩变化较大的体系，其二阶NLO系数也较大。

The Xray diffraction analysis of the compounds (3) and (4) shows the presence of an intramolecular coordination of oxygen to the tin atom giving rise to a fivemembered ring in which the metal exhibits a distorted trigonal bipyramidal geometry.

并通过X-射线衍射测定了（3）和（4）的晶体结构，其空间群均为P2〓/c，晶胞内分子数Z=4，分子结构是以锡原子为中心金属原子、含分子内O→Sn配位键五员环的扭曲三角双锥结构，碳碳双键的两个氢是顺式构型。

The equation of states under high temperatures and high pressures, phase -transition and metalization for H_2 and its isotopes are one of the hot topics of scientific studies for a long time.

氢及其同位素的高温高压状态方程、相变与金属化等问题是长期以来科学研究的热点课题之一；氢、氦分别是结构最简单的双原子和单原子分子，在冲击加载条件下，氢，氦材料的热力学特性一直是从事凝聚态物理研究的理论和实验工作者非常关注的前沿研究课题之一。

The development of a broadly tunable excimer laser source by exploiting bound-free transitions of electron beam-pumped diatomic and triatomic are gas halides is described.

宽带可调谐准分子激光源，是电子束泵浦的双原子和三原子稀有气体卤化物通过束缚-自由跃迁产生的。

Therefore in ideal case, the hydrogen molecules will start to desorb from Ge-Ge dimers at a lower temperature, from Ge-Si dimers at a middle-high temperature, and from Si-Si dimers at a high temperature.

在理想状态下，在较低的加热温时氢分子应从Ge-Ge双原子单体开始脱附，在稍高的温度由Ge-Si脱附，在更高的温度才会由Si-Si脱附。

Numerical results show that torsion angle plays more important role in conducting behavior of the system with the dithiocarboxylate anchoring group.

结果发现添加官能团对4，4\'-二巯基联苯分子电输运性质影响不显著，但是连接方式的改变对分子电输运性质影响显著，双硫原子的连接方式比单硫原子的连接方式更加有利于分子的导电。

For a big chunk of credit-card losses; the number of filings (and thus charge-off rates) would be rising again, whether

年美国个人破产法的一个改动使得破产登记急速下降，而后引起了信用卡大规模的亏损。

Eph. 4:23 And that you be renewed in the spirit of your mind

弗四23 而在你们心思的灵里得以更新