One-colour resonant two-photon ionization spectrum of the 1-fluoronaphthalene dimer and ab initio calculation

The one-colour resonant two-photon ionization(R2PI) spectrum of the 1-fluoronaphthalene(1FN) dimer has been studied in the wavelength range of 304 to 322 nm by using a supersonic molecular beam and time-of-flight mass spectrometry.Compared with the original band 00(at 313.8 nm) of the S1 ← S0 transition of the 1FN monomer,a red-shifted band was observed in the 1FN dimer spectrum at about 315 nm with a relatively large linewidth,nearly 2 nm.Based on the consideration of inductive effect and ab initio calculations,this red-shifted band is assigned to the first electronic excited transition of the 1FN dimer.A possible geometric structure of the 1FN dimer is also obtained with calculations that the two 1FN molecules are combined through two hydrogen bonds which are formed between the hydrogen atom of a molecule and the fluorine atom of a neighbouring molecule.A time-dependent calculation was also carried out and the results are consistent with the experimental data.     

Optical and Electrical Properties Evolution of Diamond-Like Carbon Thin Films with Deposition Temperature

Optical and electrical properties of diamond-like carbon （DLC） films deposited by pulsed laser ablation of graphite target at different substrate temperatures are reported. By varying the deposition temperature from 400 to 25℃, the film optical transparency and electrical resistivity increase severely. Most importantly, the transparency and resistivity properties of the DLC films can be tailored to approaching diamond by adjusting the deposition temperature, which is critical to many applications. DLC films deposited at low temperatures show excellent optical transmittance and high resistivity. Over the same temperature regime an increase of the spa bonded C content is observed using visible Raman spectroscopy, which is responsible for the enhanced transparency and resistivity properties.     

266 nm激光作用下对溴甲苯多光子电离质谱的研究

利用266 nm激光作为光源研究了对溴甲苯分子的多光子电离解离,得到了对溴甲苯的多光子电离飞行时间质谱.实验测得了部分碎片离子占总离子信号的分支比对激光强度的依赖关系,分析了对溴甲苯分子的多光子电离解离机理,讨论了C4H+7,C6H+,C5H+5等碎片离子的可能形成过程.结果表明,碎片离子主要是经过离子离解阶梯模式产生.对实验中观测到的由激光强度变化引起的质谱峰值漂移现象作了说明.     

激光光谱技术在环境监测中的应用专题系列（Ⅲ）：激光质谱法对机动车尾气中污染物的实时监测

激光质谱法通过共振增强多光子电离把紫外光谱和飞行时间质谱结合起来,是具有高选择性、快速和高灵敏度的痕量化学污染物质分析方法。文章介绍了其原理和在机动车尾气监测上的应用。     

2-吡啶甲醇红外光谱的密度泛函理论研究

利用密度泛函理论(density functional theory,DFT) 在B3LYP/6-311G(d,p)水平上对2-吡啶甲醇分子进行了结构优化和频率计算,得到了该分子的稳定构型和全部振动模式。通过与吡啶分子的结构参数以及相关文献数据的对比,发现理论值与实验值相吻合。理论计算和实验测得的红外光谱数据的比较分析表明,理论计算与实验测量结果符合得较好, 并对2-吡啶甲醇分子的振动模式进行了归属。     

胞嘧啶-水分子氢键团簇结构特性理论研究

使用密度泛函理论B3LYP方法,在6-311++G(d , p)基组水平上,研究了C4H5N3O·(H2O)n (n=1~3)分子团簇的基态结构及红外线光谱。通过对C4H5N3O·(H2O)n (n=1~3)分子团簇结构优化,获得了团簇的六种稳定结构。三种最稳定结构的分子团簇的红外光谱表明O—H…O和N—H…O氢键的形成使得O—H和N—H之间伸缩频率减小,发生了红移; O—H…N氢键使O—H之间的伸缩振动频率变大,发生了蓝移。AIM程序分析表明：电子密度的强弱反映了红移和蓝移的大小。之后使用Veda4软件对C4H5N3O·(H2O)n (n=1~3)分子团簇红外光谱的振动频率进行了分析,并对振动频率进行了比较。     

奇偶相干态的Wehl商和Shannon熵

研究了奇、偶相干态的Ｗｅｈｒｌ熵和Ｓｈａｎｎｏｎ熵、结果表明，其Ｗｅｈｒｌ熵随总噪声的增加而增大，并趋向同一个常数。Ｓｈａｎｎｏｎ熵随力学量起伏的减小而减小，且这两种态的Ｓｈａｎｎｏｎ熵均可小于相干态的Ｓｈａｎｎｏｎ熵，但这时并不与压缩效应的出现相对应，因而Ｓｈａｎｎｏｎ熵不能成为压缩存在的判据．。     

氨团簇(NH3)2的异构化研究

本文在密度泛函理论的基础上,利用B3LYP/6-31G(d)方法研究了(NH3)2的两种同分异构体2a和2b之间的异构化过程,结果表明由2a异构化到2b要跨过1.39kcal/mol的反应势垒,而从2b异构化到2a的反应势垒为0.606kcal/mol.     

532 nm及355 nm丁酮多光子电离质谱研究

利用激光质谱法,采用355 nm及532 nm激光作为光源对丁酮分子进行了多光子电离解离研究,得到了2种波长下丁酮的多光子电离飞行时间质谱图主要有质荷比为1(H ),15(CH3 ),43(CH3CO )的质谱峰.532 nm质谱比较丰富,有较强的质荷比为45的信号,可以认为这是丁酮异构体电离解离得到的产物;同时探测到了质荷比为4,6,8的信号,可能是高价离子.355 nm质谱图相对简单.根据信号比例随激光能量的变化及主要的离子信号,得出了2种波长下主要的解离电离通道.     

激光质谱法的质量数定标研究

介绍了激光质谱法的基本原理,利用已知苯和甲苯质荷比与飞行时间的关系,对质谱信号进行了精确定标.利用该方法对丙酮的多光子电离质谱进行了验证,得到了理想的实验结果.