Franck-Condon Factors and R-Centroids for the B-X Transition of La18O and La16O,Including Rotation-Vibration Interaction

FRANCK-CONDON FACTORS AND R-CENTROIDS FOR THE GREEN-YELLOW SYSTEM OF LA¹⁶O AND LA¹⁸O ARE REPORTED. CALCULATION INCLUDES ROTATION-VIBRATION INTERACTION, AND A SIGNIFICANT VARIATION WHEN THE ROTATIONAL QUANTUM NUMBER CHANGES HAS BEEN FOUND.     

Morse Franck-Condon Factors and R-Centroids for Some Lyman Bands of H2, HD and D2

Using new rotational and vibrational constants, Morse Franck-Condon factors and r-centroids are computed for 108 Lyman bands of astrophysical importance H₂, HD and D₂ molecules. Experimental oscillator strengths conjoint with Morse Franck-Condon Factors for six Lyman bands of molecular hydrogen yield radiative lifetimes for v = 0–5 levels of the B 1σ_u ⁺ state that are inconsistent with the experimental lifetime measurements. The limitation of analytic Morse function in the region of small internuclear separation for the B 1σ_u ⁺ state of H₂ is discussed. The r-centroids (r_v′v″) are found to increase with frequencies of the Lyman bands of H₂, HD and D₂. For a sequence, Δr = r_{v′+1,v″+1} - r_v′v″ is constant. A comparison of r_v′v″ values of the Lyman bands shows that r_v′vv″ of the band (v′v″) increases in going from H₂ to D₂.     

影响烟草近红外光谱分析结果准确性的因素

本文结合作者烟草近红外分析研究的经验,对校正集样品的代表性、样品水分、样品粒径、装样条件和光谱采集参数等影响近红外光谱分析结果准确性的因素作综述介绍,以期为同行工作者提供参考.     

The Influence of the Rotation-Vibrational Interaction on the Franck-Condon Factors for Diatomic Molecules

Using the first order perturbation theory, the analytical expressions are obtained for the dependence of the Franck-Condon factors (FCF) on the rotational quantum number J for P, Q and R-branches in the form of a polynominal expansion in J(J+1). A new quantitative criterion for estimating the influence of rotation-vibrational interactions on the FCF of diatomic molecules is obtained.     

Franck-Condon Factors and r-Centroids of the B-X Bands of Be18O Molecule

Abstract

The Franck-Condon factors, q_v′,v″ and r-centroids, r_v′,v″, for the bands of the B¹Σ⁺ ? X¹Σ⁺ transition of Be¹⁸O molecule (420–520 nm) are determined. A comparison of calculated q_v′,v″ values with the experimental estimated intensities of the bands shows reasonable agreement.     

Analysis of the Photoelectron Spectra of Selenium Difluoride and Selenium Dichloride Based on Franck-Condon Factors

The vibrational structure of the photoelectron spectra of selenium difluoride and selenium dichloride have been simulated using the computed Franck-Condon factors in the harmonic oscillator approximation. Spectral simulations have been carried out employing the coupled-cluster singles, doubles, and triples (CCSD(T)) and the Becke three-parameter Lee, Yang, and Parr (B3LYP) values for the ground electronic states of the neutral molecules and the cations selenium difluoride and selenium dichloride, respectively. The Duschinsky rotations among the normal modes of two ground electronic states of species involved in the transition are fully taken into account. The ionization energies obtained for selenium difluoride and selenium dichloride are in reasonable agreement with the experimentally determined values. The spectral simulations of vibrational structures including frequency changes and Duschinsky rotation upon the electronic excitation are in agreement with the experimental results.     

The Effect of Pressure on Vibrational Spectra of the Chiral Coordination Compound Ni[(R,R)bdtp] 2

The present work deals with the effect of pressure on vibrational spectra of the chiral coordination compound bis-cyclo-O,O'-[1(R),2(R) dimethylethylene] dithiophosphate nickel(II) complex, Ni[(R,R)bdtp] 2 , in short. The analysis of the pressure dependence of FTIR and Raman spectra shows the splitting of some vibrational modes and the appearance of new bands at about 2.5 GPa. These findings are related to a possible pressure-induced molecular or crystal modification, as yet not fully understood, which would affect the symmetry environment of the metal, as well as that of its neighbor dithiophosphate groups.     

Vibration frequencies using least squares and neural networks for 50 new s and p electron diatomics

Least-squares forecasts for vibration frequencies of diatomic molecules, most with 10–12 valence electrons, are combined with those obtained from neural networks, both trained on critical data. It is required that the standard deviation bounds of the one prediction lie within the bounds of the other; this requirement results in 69 molecules, 50 of which may not have been studied before. The composite standard deviations of the composite predictions average 5.9%, so there is a 68% chance that each of these 50 predictions will prove to be within 5.9% of its ultimately correct value. As a test, 28 literature values, for 12 of the molecules, were found; of these 28 values, 78.6% fall between the lower and upper composite standard deviation limits.     

Theoretical Studies on the Electronic Spectra of Isomeric Bifurans,Bipyrroles, Bithiophenes,Thienylfurans, Thienylpyrroles,and Furylpyrroles

Bifurans (I-III), bipyrroles (IV-VI), bithiophenes (VII-IX), thienylfurans (X-XIII), thienylpyrroles (XIV-XVII), and furylpyrroles (XVIII-XXI) are isomeric biheterocycles formed from two five-membered ring systems (furan, pyrrole, thiophene) linked together by an essential single bond (～1.47 Å).     

The Nutation Effect and Sit on the Exciton Levels

The theory of the nutation effect and SIT on the exciton levels, where the polariton dispersion is taken into account, are considered.     

Halogen bond between hypervalent halogens YF3/YF5 (Y=Cl,Br, I) and H2X (X= O,S, Se)

ABSTRACT

The complexes of H₂X (X?=?O, S, Se) with hypervalent halogens YF₃ and YF₅ (Y?=?Cl, Br, I) have been studied. The σ-hole on the Y atom participates in a halogen bond with the lone pair on the chalcogen atom. In addition, some secondary interactions coexist with the halogen bond in most complexes. The interaction energy correlates with the nature of both X and Y atoms. In most cases, the complex is more stable for the heavier Y atom and the lighter X atom. Of course, there are some exceptions in H₂X···YF₃. YF₃ forms a more stable complex with H₂X than does YF₅. These complexes are dominated by electrostatic interaction and the halogen bond involving H₂S and H₂Se exhibits some covalent character.

Halogen bond plays an important role in chemical reactions and multivalent halogens can regulate chemical reactions by participating in a halogen bond. Thus we compare the effect of the chalcogen electron donor on the strength and nature of halogen bonding involving multivalent halogens.     

Franck-Condon factors and r-centroids for the B2Σ-X2Σ systems of HgCl,HgBr, and HgI

Available spectroscopic data have been analyzed and used for calculations of Franck-Condon Factors and r-centroids for B²Σ-X²Σ bands of HgCl³⁵, HgCl³⁷, HgBr⁷⁹, HgBr⁸¹, and HgI.     

A new formula to calculate Franck-Condon factors for displaced and distorted harmonic oscillators

A new formula has been derived to calculate Franck-Condon factors for two harmonic oscillators with different equilibrium positions and different vibrational frequencies. The derivation is simple and straightforward, and a new expression for calculating the matrix element 〈v|xⁿ|v′〉 has also been derived.     

Rotational dependence of Franck-Condon factors for OH+, NH+, SiH,MgH+, SiH+, and NO+

The rotational dependence of Franck-Condon factors has been calculated for OH⁺, NH⁺, SiH, MgH⁺, SiH⁺, and NO⁺ using the rotating Morse oscillator model. A rotational dependence is noticed in the electronic bands of each of these molecular species; this dependence may make a significant contribution in the determination of rotational temperatures, abundances and opacity distribution functions.     

光敏剂对肿瘤细胞损伤效应与孵育时间关系的拉曼光谱分析

利用拉曼光谱研究光敏剂与HepG2肝癌细胞不同孵育时间的光动力损伤效应。结果表明孵育时间与光动力损伤效应成正相关性,但孵育时间超过一定值,延长孵育时间并不能提高光动力损伤效应。     

Introduction to submillimeter, millimeter and microwave spectral line catalog

This note is an introduction to the reprint of the 1998 JQSRT paper “Submillimeter, millimeter, and microwave spectral line catalog” by H.M. Pickett et al. We describe the timeliness and significance of the article and the extensive use of our spectral line catalog as well as discuss more recent profound developments.     

Experimental,semi-experimental and ab initio equilibrium structures

The determination of equilibrium structures of molecules by spectroscopic methods or by quantum mechanical calculations is reviewed. The following structures are described in detail: experimental equilibrium structures, empirical structures, semi-experimental structures and ab initio structures. The approximations made by the different methods are discussed and their accuracies are compared.     

䓛与鲱鱼精子DNA相互作用及其影响因素的光谱学分析

利用紫外-可见吸收光谱和共振光散射法研究䓛（chrysene,CHR）与鲱鱼精子DNA的相互作用,通过计算其DNA结合饱和值来评估CHR对DNA的结合能力。此外,还分别考察了温度,pH,氯化钠,氯化钙,维生素C,十二烷基磺酸钠等环境因素对CHR与DNA相互作用的影响,为下一步利用DNA构建消除CHR的方法奠定基础。紫外可见光谱显示, 加入DNA后,CHR的最大吸收峰出现减色效应且伴随有红移现象,这说明CHR与DNA的相互作用属于嵌插结合模式。共振光散射光谱结果表明CHR在468 nm处出现稳定的共振光散射峰。当CHR的浓度为2.59×10-6 mol·L-1时,其饱和DNA浓度为3.08×10-6 mol·L-1,CHR的DNA结合饱和值在25 ℃时为0.84,而当pH=7.40,30 ℃时,CHR的DNA结合饱和值则达到0.94。在此条件下,氯化钠,氯化钙,维生素C,十二烷基磺酸钠对CHR与DNA相互作用的影响也不同,相应CHR的DNA结合饱和值分别为0.84,0.76,1.25和1.07。以30 ℃时CHR的DNA结合饱和值为基准,各环境共存物下的相应DNA结合饱和值变化率分别为-10%,-19%,33%和14%,说明阳离子的存在会抑制CHR与DNA的结合,而一定浓度的维生素C和十二烷基磺酸钠则对CHR与DNA的结合有协同促进作用。本研究结果可为建立新的基于DNA嵌插的CHR去除法提供参考。     

Thermal Effect for the Mesoscopic LC Circuits Including Complicated Coupling by Virtue of GHFT

The Hamilton operator for the mesoscopic LC circuits including complicated coupling is given. Because the practical circuits are inevitably influenced by the external environment, the effect of temperature on the quantum effects for the mesoscopic circuit must be taken into account. Then we discuss the thermal effect of the system by simulating it with the biphotonic process and the contribution of each process to the energy ensemble average by virtue of the generalized Hellmann-Feynman Theorem (GHFT). Project supported by NSFC (No. 10574060), the Natural Science Foundation of Shandong Province (No. Y2008A23) and the Science Foundation of Liaocheng University (No. X071045).     

针尖增强拉曼光谱:技术、应用和发展

本文从提高表面拉曼光谱检测灵敏度和空间分辨率两个方面的发展叙述了针尖增强拉曼光谱的原理、方法、特点及最新进展。利用单晶电极上单分子层吸附物种的TERS研究和单壁碳纳米管的TERS成像例证了TERS所具有的高检测灵敏度和高空间分辨率。介绍了TERS理论的最新研究进展,并对TERS的应用前景做了预测。