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Infrared diode laser spectroscopy of O_2–N_2O van der waals complex in the v_1 symmetric stretch region of N_2O

Chinese Physics B 2014年第12期23卷 133-137页

作者：李松郑锐段传喜 College of Physical Science and Technology Central China Normal University College of Physical Science and Technology Yangtze University School of Mathematics & Information Science North China University of Water Resources and Electric Power

The rovibrational spectrum of O2–N2O van der waals complex is measured in the ν1 symmetric stretch region of N2 O monomer using a tunable diode laser spectrometer. The complex is generated by a slit-pulsed supersonic expansion with gas mixtures of O2, N2 O, and He. Both a- and b-type transitions are observed. The effective Hamiltonian for an open-shell complex consisting of a diatomic molecule in a ^3Σ electronic state and a closed-shell partner is used to analyze the observed spectrum. Molecular constants in the vibrationally excited state are determined accurately. The band-origin of the spectrum is determined to be 1284.7504（25） cm^-1, red-shifted from that of the N2 O monomer by ～ 0.1529 cm^-1.

关键词： rovibrational spectrum van der waals complex intermolecular interactions

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The Weak Interaction on CO_2...CO van der waals complex: A Theoretical Study

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Chemical Research in Chinese Universities 2003年第1期19卷 94-99页

作者： CAO Zhao-hua BU Yu-xiang 等 InstituteofTheoreticalChemistry ShandongUniversityJinan250100P.R.China DepartmentofChemistry QufuNormaluniversityQufu273165P.R.China

The geometries of van der waals complex CO 2...CO were optimized at DFT and second order Moller Plesset perturbation(MP2) levels with the large basis set, three stable structures were found. The most stable structure has a T shape geometry in which the CO lies along the C 2 axis of CO 2, with the two C atoms direct contact and R (C...C)=0 3227 nm. The corresponding energies of the most stable structure were calculated by means of MP2, MP4D, MP4DQ, MP4SDTQ, MP4SDQ, CCSD and CCSD(T) methods. The BSSE(basis set superposition error) was eliminated by the Boys Bernardi counterpoise correction(CP) method. According to thermodynamics data, van der waals complex CO 2...CO can be found at a low temperature and/or a high pressure. There is a little charge transferred between the two interacted subunits. In the most stable structure, CO 2 is the acceptor and CO is the donor.

关键词： CO 2...CO van der waals complex Weak interaction MP2 calculation DFT calculation

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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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A local spin study for magnetic model complex HHeH

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Science China Chemistry 2005年第1期48卷 11-17页

作者： WEI Jichong JU Guanzhi YOU Xiaozeng State Key Laboratory of Coordination Chemistry Institute of Coordination ChemistryNanjing UniversityNanjing 210093China Key Laboratory of Mesoscopic Chemistry of MOE Nanjing UniversityNanjing 210093China State Key Laboratory of Theoretical and Computational Chemistry Jilin UniversityChangchun 130023China

Davidson and Clark’s equations for calculating the local spin of molecules were rewritten and simplified as matrices algebra. By applying our program, we calculated the local spin of O2 and NO molecules and obtained almost the same results as those by Davidson and Clark’s method. The local spin and the magnetic coupling constant J of the simple van der waals complex HHeH were calculated as well to investigate the relationship between the geometric structures and magnetic values.

关键词： local spin magnetic model complex magnetic coupling constants van der waals complex L wdin Projector

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Theoretical Study on the Rotational Spectra of Ar-D232S complex

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Chinese Journal of Chemical Physics 2013年第6期26卷 656-660,I0003页

作者： Jin-ping Lei Yan-zi Zhou Dai-qian Xie Institute of Theoretical and Computational Chemistry Key Laboratory of Mesoscopic Chemistry Schoolof Chemistry and Chemical Engineering Nanjing University Nanjing 210093 China

We report a theoretical study on the rotational spectra of Ar-D232S. The intermolecular po- tential energy surface was transformed from our latest ab initio three-dimensional potential of Ar-H232S. The rotational energy levels and wavefunctions of the complex were calcu- lated by using the radial discrete variable representation/angular finite basis representation method and the Lanczos algorithm. The calculated rotational transition frequencies and structural parameters were found to be in good agreement with the available experimental values.

关键词： Rotational spectrum van der waals complex Molecular structure

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