检索结果-南通市图书馆

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

来源：

维普期刊数据库

同方期刊数据库评论

在线全文

学校读者我要写书评

暂无评论

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

引用

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

来源：

维普期刊数据库

同方期刊数据库评论

在线全文

学校读者我要写书评

暂无评论

A local spin study for magnetic model complex HHeH

引用

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

来源：

维普期刊数据库

同方期刊数据库评论

在线全文

学校读者我要写书评

暂无评论

欢迎您,

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

在线全文

在线全文

在线全文

请选择保存的检索档案：

请选择收藏分类：

通借通还

欢迎您,

建议与咨询 留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

在线全文

在线全文

在线全文

请选择保存的检索档案： 新增检索档案 确定 取消

请选择收藏分类： 新增自定义分类 确定 取消

通借通还

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

请选择保存的检索档案：

请选择收藏分类：