vibrational相关论文
As an efficient spectral measurement tool in the far-infrared region,terahertz time-domain spectroscopy(THz-TDS)has rece......
One of the major problems in ballasted railroads is ballast flying, which is the projection of ballast particles from th......
Vibrational degrees of freedom in trapped-ion systems have recently been gaining attention as a quantum resource,beyond ......
<正> As the Ianthanide ions are easy to form seven, eight or higher coordination number complexes, the configurations of......
<正> Recently we have observed a new kind of stimulated scattering-two-wave difference frequency resonance coupled SRS. ......
<正> The multi-hologram method is the basic method for holographic measurement of multi-dimensional (2-D or 3-D) displac......
Three-dimensional quantum mechanical calculations for vibrational predissociation of HeI2(B) van der Waals molecules are......
A self-consistent-field (SCF)-configuration interaction (CI) (SCF-CI) method for determining the potential energy surfac......
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Theoretical studies on the potential energy surfaces and vibrational energy levels of HXeF and HXeCl
The potential energy surfaces for the electronic ground state of the HXeCl and HXeF molecules areconstructed by using th......
The investigation results of the bonding structure of CaO-SiO<sub>2</sub> slag by means of molecular dynamics simulation......
Geometrical optimization and theoretical calculation of the vibrational frequencies have been performed for C2B10H12, NB......
Centrosymmetric linear [Ar-H-Ar]+ and asymmetric linear [Ar…Ar-H]+ are two stable configurations of [Ar2H]+. Based on t......
Accurate studies on the full vibrational energy spectra and molecular dissociation energies for some
It is usually very difficult to directly obtain molecular dissociation energy De and all accurate high-lying vibrational......
The potential energy curves (PECs) of three low-lying electronic states (X～1Σ_g～+,w～3△u,and W～1△u) of P_2 molecule are in......
When femto-second (fs) time-resolved experiments are used to study ultrafast processes, quantum beat phenomena are often......
DFT Study on the Structural, Electronic, and Spectroscopic Properties of the Highest Epoxygenated Fu
Theoretical investigation on the highest epoxygenated fullerene C36O18 formed from the initial C36 fullerene with D6h sy......
在本文中,我们将介绍运用第一性原理计算包含非谐效应或势能面锥形交叉情况下内转换速率的最新工作。我们同时计算了包含非谐效应......
The effect of the rotational excitation of NO on the stereodynamics for the reaction C(~3P)+NO(X~2Π)
The stereodynamic properties of the reaction C(3P)+NO(X2Π)→CN(X2Σ+)+O(3P) in different rotational states of reactant ......
The quasi-classical trajectory(QCT) method is employed to calculate the stereodynamics of the abstraction reactions H/D+......
First-principles characterization of formate and carboxyl adsorption on stoichiometric CeO_2(111)and
Molecular adsorption of formate and carboxyl on stoichiometric CeO_2(111) and CeO_2(110) surfaces was studied using peri......
The pressure dependences of elastic and lattice dynamic properties of AlAs from ab initio calculatio
Ab initio calculations,based on norm-conserving nonlocal pseudopotentials and density functional theory(DFT),are perform......
Understanding of the bonding nature of uranyl and various ligands is the key for designing robust sequestering agents fo......
We applied periodic density-functional theory to investigate the adsorption of C2H2 on the Cu/Pt bimetallic and monometa......
Structural and spectroscopic properties of Sr 2 ZnTeO 6 (SZTO) were investigated by angle-dispersive synchrotron X-ray p......
Translational,vibrational,rotational enhancements and alignments of reactions H + ClF(v = 0-5,j= 0,3
Quasi-classical trajectory calculations of the title reactions H + ClF(v = 0 5,j= 0,3,6,9) →HCl + F and HF + Cl,at E_(r......
The 193 nm photodissociation dynamics of CH2 CHCOCl in the gas phase has been examined with the technique of time-resolv......
Terahertz beats of vibrational modes in methanol and ethanol selectively excited by tr-CARS techniqu
A recently developed time-resolved coherent anti-Stokes Raman scattering(tr-CARS) technique allows the measurement of vi......
High quality sub-monolayer, monolayer, and bilayer graphene were grown on Ru(0001). For the sub-monolayer graphene, the ......
We investigate the influence of reagent vibration on the stereodynamics of the title reaction by the quasi-classical tra......
Experimental and Theoretical Studies on the Molecular Structure, FT-IR and UV-vis Spectra of 1,8-Dih
In the present work, both experimental and theoretical studies have been per- formed on the molecular structure and infr......
The infrared(IR) spectra of the N-methylacetamide molecule in water are calculated by using the MD simulation with high-......
An improved U(2) algebraic model is introduced to study the stretching and bending vibrational spectra of methane and it......
A variant of all-resonant CARS named electronic-resonant enhancement CARS(ERE-CARS) is applied to measure the methanol-w......
为确定表面增强拉曼光谱中某些有争议的弱振动模式是来自高阶的影响还是分子基团对称性变化的影响,本文以1,4-苯二硫醇作为探针分......
The geometric configurations and electronic structures of AlSn ±(n = 1~10) clusters were studied by the B3LYP(DFT) meth......
Synthesis, Crystal and Molecular Structure and Biological Activity of Dimethyl Trans-3-(2-bromopheny
The compound of dimethyl trans-3-(2-bromophenyl)-2-methylisoxazolidine-4,5-dicarboxylate has been synthesized and charac......
Terahertz transmission spectra of methylparaben,ethylparaben,propyl-p-hydroxybenzoate and butyl-p-hydroxybenzoate were m......
Investigation of the interfacial water structure on poly[2-(dimethylamino)ethyl methacrylate] at the
The effect of pH on the conformation of surface alkyl groups and the structure of interfacial water molecules on poly[2-......
Linear QSAR Regression Models for the Prediction of Bioconcentration Factors of Chloroanilines in Fi
Density functional theory(DFT)-B3LYP level with the 6-311G**(d,p) basis set was used to calculate a set of molecular qua......
NMR Parameters and Vibrational Investigation of 2-Dicyanovinyl-5-(4-ethoxyphenyl) thiophene by ab in
Optimized geometry and harmonic vibrational frequency of 2-dicyanovinyl-5-(4- ethoxyphenyl)thiophene (C16H12N2OS) are ca......
The photodegradation mechanism of fenvalerate in water has been investigated by density functional theory(DFT).The geome......
In 1930,just two years ater his report on‘A New Type of Secondary Radiation’from the scatering of focused beams of sun......
Recently sum-frequency has become a very powerful experimental technique in studying structures and dynamic of molecules......
In this paper, the stereodynamics of Li + DF → Li F + D reaction is investigated by the quasi-classical trajectory(QCT)......
Biomolecular hydration dynamics probed with 2D-IR spectroscopy:From dilute solution to a macromolecu
Although it is well known that water is essential for biological function,it has been a challenge to determine how water......
Synthesis, Structure and Quantum Mechanical Calculations of Methyl 2-(5-((Quinolin-8-yloxy)-methyl)-
The title compound was synthesized by the base catalyzed reaction of 5-((quinolin-8-yloxy)methyl)-1,3,4-oxadiazole-2(3H)......
Using a molecular dynamics simulation technique,we compared several commonly used ion-water models to describe the micro......
Reaction-path Dynamics and Theoretical Rate Constants for the Reaction of CH_3CH_2OCF_3 with HOOO Ra
A dynamic method is employed to study the reaction mechanisms of CH3CH2OCF3 with the hydrogen trioxy(HOOO) radical. In o......
