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第十五届全国化学动力学会议

作者：朱华 School of Chemistry Sichuan University

The spectra of the van der Waals(vd W) complexes provide useful information on the intermolecular potential energy surfaces(PESs) and dynamics of such weakly bound molecules. We report a new intermolecular potential energy surface of the H–HCCCN complex. The rather long HCCCN molecule causes the difficulty of the ab initio calculations and the convergence of the energies at points near linear configurations. The complex has a planar linear global minimum with the well depth of 199.366 cm-1. The radial discrete variable representation(DVR)/angular finite basis representation(FBR) and the Lanczos algorithm were employed to calculate the rovibrational energy levels for four species of H–HCCCN(pH–HCCCN, oH–HCCCN, pD–HCCCN, oD–HCCCN). The calculated rotational transition frequencies and spectroscopic parameters are in excellent agreement with experiment. We further investigate the minimum-energy structures and energetics of the(pH)N–HCCCN clusters with the number of pH. The first solvation shell is completed with number of pH molecules(N)=20. The N dependence of the chemical potential μ(N) shows oscillatory behavior.

关键词： H2–HCCCN complex rovibrational spectra potential energy surface

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Ab initio potential energy surface and rovibrational spectra of the vdW complex

Ab initio potential energy surface and rovibrational spectra...

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第十三届全国量子化学会议

作者： Hua Zhu School of Chemistry Sichuan University

The spectra of the van der Waals(vdW) complexes provide useful information on the intermolecular potential energy surfaces(PESs) and dynamics of such weakly bound molecules. We report the four-dimensional ab initio potential for Rg–CS. The Q and Q normal modes for the v symmetric stretching vibration and v antisymmetric stretching vibration of CS were involved in the construction of the Rg–CS potential. Each potential was found to have a T-shaped global minimum. The radial discrete variable representation(DVR)/angular finite basis representation(FBR)method was employed to calculate the rovibrational states without separating the interand intra-molecular vibrations. The calculated shift of band origin agrees well with the experimental value. The frequencies and line intensities of the rovibrational transitions in the v+v region of CS are also in good agreement with the observed infrared *** recently, we construct a new intermolecular potential energy surface of the H–HCCCN complex. The rather long HCCCN molecule causes the difficulty of the ab initio calculations and the convergence of the energies at points near linear configurations. Based on the PES of the H–HCCCN complex, the bound rovibrational energy levels for four species of H–HCCCN(pH–HCCCN,oH–HCCCN, pD–HCCCN, oD–HCCCN) were obtained. The calculated rotational transition frequencies and spectroscopic parameters are in excellent agreement with experiment. We further investigate the minimum-energy structures and energetics of the(pH)N–HCCCN clusters with the number of pH. The first solvation shell is completed with number of pH molecules(N)=20. The N dependence of the chemical potential μ(N) shows oscillatory behavior.

关键词： vdW complex rovibrational spectra potential energy surface

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The Role of High Excitations in Constructing Sub-spectroscopic Accuracy Intermolecular Potential of He-HCN： Critically Examined by the High-Resolution spectra with Resonance States

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Chinese Journal of Chemical Physics 2017年第6期30卷 776-788,I0003页

作者：侯丹张晓龙翟羽李辉吉林大学理论化学研究所长春130023 江西农业大学理学院功能材料和农业应用化学研究所南昌330045

Interpreting high-resolution rovibrational spectra of weakly bound complexes commonly requires spectroscopic accuracy （〈1 cm-1） potential energy surfaces （PES）. Constructing high-accuracy ab initio PES relies on the high-level electronic structure approaches and the accurate physical models to represent the potentials. The coupled cluster approaches including single and double excitations with a perturbational estimate of triple excitations （CCSD（T）） have been termed the ＂gold standard＂ of electronic structure theory, and widely used in generating intermolecular interaction energies for most van der Waals complexes. However, for HCN-He complex, the observed millimeter-wave spectroscopy with high-excited resonance states has not been assigned and interpreted even on the ab initio PES computed at CCSD（T） level of theory with the complete basis set （CBS） limit. In this work, an effective three-dimensional ab initio PES for HCN-He, which explicitly incorporates dependence on the Q1 （C-H） normal-mode coordinate of the HCN monomer has been calculated at the CCSD（T）/CBS level. The post-CCSD（T） interaction energy has been examined and included in our PES. Analytic two-dimensional PESs are obtained by least-squares fitting vibrationally averaged interaction energies for v1 （C-H）=0, and 1 to the Morse/Long-Range potential function form with root-mean-square deviations （RMSD） smaller than 0.011 cm-1. The role and significance of the post-CCSD（T） interaction energy contribution are clearly illustrated by comparison with the predicted rovibrational energy levels. With or without post-CCSD（T） corrections, the value of dissociation limit （Do） is 8.919 or 9.403 cm-1, respectively. The predicted millimeter-wave transitions and intensities from the PES with post-CCSD（T） excitation corrections are in good agreement with the available experimental data with RMS discrepancy of 0.072 cm-1. Moreover, the infrared spectrum for HCN-He complex is predicted for the first time. These results w

关键词： Potential energy surface rovibrational spectra van der Waals complex

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Three-Dimensional Ab Initio Potential Energy Surface and Predicted spectra for the CH_(4)-Ne Complex

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Chinese Journal of Chemical Physics 2021年第6期34卷 874-882,I0004页

作者： Xiao-Long Zhang Hui Li The Laboratory of Theoretical and Computational Chemistry School of Chemistry and Chemical EngineeringYantai UniversityYantai 264005China Institute of Theoretical Chemistry College of ChemistryJilin UniversityChangchun 130023China

We present a new three-dimensional potential energy surface(PES)for CH_(4)-Ne *** electronic structure computations were carried out using the coupled-cluster method with singles,doubles,and perturbative triples[CCSD(T)],the augmented correlationconsistent aug-cc-pVXZ(X=T,Q)basis sets were employed with bond functions placed at the mid-point on the intermolecular axis,and the energies obtained were then extrapolated to the complete basis set *** intermolecular PES is obtained by least-squares fitting to the Morse/Long-Range(MLR)potential function *** fits to 664 points have root-mean-square deviations of 0.042 cm^(−1).The bound rovibrational levels are calculated for the first time,and the predicted infrared spectra are in good agreement with the experimental *** microwave spectra for CH_(4)-Ne dimer have also been predicted for the first *** analytic PES can be used for modeling the dynamical behavior in CH_(4)-(Ne)N clusters,and it will be useful for future studies of the collision-induced-absorption for the CH_(4)-Ne dimer.

关键词： Potential energy surface CH_(4)-Ne rovibrational spectra

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Recent Progress in Study of Superfluid in doped quantum solution

Recent Progress in Study of Superfluid in doped quantum solu...

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第十五届全国化学动力学会议

作者：李辉 Institute of Theoretical Chemistry Laboratory of Theoretical and Computational ChemistryJilin University

Superfluidity is a remarkable manifestation of quantum mechanics at the macroscopic scale. When cooled to very low temperature, liquid helium exhibits the very peculiar property of flowing without friction or dissipation. This phenomenon has been observed and well characterized in the bulk liquid helium phase. In clusters and nanodroplets, 4 He and pH2 have been shown to exhibit superfluid effects but a direct assessment of the superfluid response of mixtures of these two bosons remains an open area of investigation. To understand the properties of microscopic superfluid mixtures, we perform path integral Quantum Monte Carlo simulations of different rotors（HCN, CO2 and OCS） doped pH2 or 4 He clusters. Size-dependent phase separation is observed and the onset thereof is characterized and attributed to a delicate interplay between interaction induced localization and the filling of solvation shells. Our findings shed new light on pioneering experiments performed on OCS with pH2 embedded in helium droplets where the disappearance of the Q-branch spectroscopic feature was attributed to the onset of the superfluidity of pH2. Our results rather suggest that the helium environment significantly suppresses the superfluid response of pH2 and that the disappearance of the Q-branch may very well instead be a sign of phase separation of the two bosonic species.

关键词： Superfluid rovibrational spectra Potential energy surface

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Superfluid in doped quantum solution

Superfluid in doped quantum solution

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第十三届全国量子化学会议

作者： Hui Li Institute of Theoretical Chemistry Laboratory of Theoretical and Computational ChemistryJilin University

Superfluidity is a remarkable manifestation of quantum mechanics at the macroscopic scale. When cooled to very low temperature, liquid helium exhibits the very peculiar property of flowing without friction or dissipation. This phenomenon has been observed and well characterized in the bulk liquid helium phase. In clusters and nanodroplets, 4He and pH2 have been shown to exhibit superfluid effects but a direct assessment of the superfluid response of mixtures of these two bosons remains an open area of investigation. To understand the properties of microscopic superfluid mixtures, we perform path integral Quantum Monte Carlo simulations of CO2 doped pH2 and 4He clusters. Size-dependent phase separation is observed and the onset thereof is characterized and attributed to a delicate interplay between interaction induced localization and the filling of solvation shells. Our findings shed new light on pioneering experiments performed on OCS with pH2 embedded in helium droplets where the disappearance of the Q-branch spectroscopic feature was attributed to the onset of the superfluidity of pH2. Our results rather suggest that the helium environment significantly suppresses the superfluid response of pH2 and that the disappearance of the Q-branch may very well instead be a sign of phase separation of the two bosonic species.

关键词： Superfluid rovibrational spectra Potential energy surface

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