理论研究V2O6-的结构和电子性质

来源 :化学物理学报 | 被引量 : 0次 | 上传用户：CHJ2000

【摘要】

：

采用自旋非限制密度泛函(B3LYP)方法研究了V2O6-的结构和电子性质,得到的基态和前人的理论计算结果不同.V2O6-阴离子是具有C2v对称性的双重基态,而以前Vyboishchikov等人得到

【作者】

：

陈招英杨金龙

【机构】

：

中国科学技术大学

【出处】

：

化学物理学报

【发表日期】

：

2004年期

【关键词】

：

V2O6 光电子能谱自旋非限制B3LYP V2O6 PES Spin-unrestricted B3LYP

【基金项目】

：

the USTCHP HPC project;国家自然科学基金;the National Project for the Development of Key Fundamental Sciences in China;the SCCAS

下载到本地 , 更方便阅读

下载此文赞助VIP

声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架

论文部分内容阅读

采用自旋非限制密度泛函(B3LYP)方法研究了V2O6-的结构和电子性质,得到的基态和前人的理论计算结果不同.V2O6-阴离子是具有C2v对称性的双重基态,而以前Vyboishchikov等人得到的结果为D2h对称性双重基态.V2O6中性分子是具有D2h对称性的开壳层单重基态,它的能量和三重态的非常接近,而Vyboishchikov等人和Calatayud等人分别得到D2h对称性的闭壳层单重基态和Cs对称性的三重基态.从该基态结果出发计算出的电子分离能和实验上的PES谱相符,相反前人得到的电子分离能和实验相差较大.

其他文献

Small World Properties Generated by a New Algorithm Under Same Degree of All Nodes

Based on the model of the same degree of all nodes we proposed before, a new algorithm, the so-called"spread all over vertices" (SAV) algorithm, is proposed for

期刊

small world networkthe same degree of all nodes in the network"spread all

Synthesis of N-Succinyl-chitosan(Suc-Chi) and Preparation of Oxymatrine (OM)/N-Succinyl-chitosannano

Oxymatrine (OM)/N-succinyl-chitosan ( Suc-Chi, with a degree of substitution being 0. 32 ) was synthesized via the ring-opening reaction of succinic anhydride w

期刊

N-Succinyl-chitosanSynthesisOxymatrineNanoparticlesCharacterization

PREPARATION AND CATALYTIC ACTIVITY OF BIOACTIVE FIBERS

Two kinds of water-soluble metallophthalocyanines, binuclear cobalt phthalocyanine (Co2Pc2) and binuclear ferric phthalocyanine (Fe2Pc2), were synthesized throu

期刊

Silk fibersViscose fibersBioactive fibersMimic enzymeMetallophthalocyanineC

SURFACE MODIFICATION OF POLYPROPYLENE MICROPOROUS MEMBRANE BY TETHERING POLYPEPTIDES

Two kinds of polypeptides were tethered onto the surface of polypropylene microporous membrane (PPMM)through a ring opening polymerization of L-glutamate N-carb

期刊

Polypropylene microporous membraneGraft polymerizationPolypeptideSurface modi

Preparation and Chiral Selectivity of BSA-Modified Ceramic Membrane

An affinity-transport system, containing porous ceramic membranes bound with bovine serum albumin (BSA) was used for chiral separation of racemic tryptophan. Th

期刊

Ceramic membranechiral separationbovine serum albumin

A New Tin Graphite Intercalation Compound for Lithium Ion Batteries

A new composite material was fabricated by intercalating tin nanoparticles into graphite. The tin graphite intercalation compound(Sn-GIC) was prepared by the in

期刊

Lithium ion batteryAnode materialSn-GIC

Enhanced expression of interleukin-18 in serum and pancreas of patients with chronic pancreatitis

AIM: To investigate interleukin-18 (IL-18) in patients with chronic panreatitis (CP). METHODS: We studied 29 patients with CP and 30 healthy controls. Periphera

期刊

Chronic pancreatitisCytokinesInterleukin18Pancreatic fibrosis

Jensen's Inequality for Backward Stochastic Differential Equations

为探究吕家坨井田地质构造格局,根据钻孔勘探资料,采用分形理论和趋势面分析方法,研究了井田7

期刊

Backward stochastic differential equationg-ExpectationJensen's inequality

Exploring Feasibility for Application of Luminescent CdTe Quantum Dots Prepared in Aqueous Phase to

This paper explored the feasibility for the application of luminescent CdTe quantum dots prepared in aqueous phase to live cell imaging. The highly luminescent

期刊

CdTe quantum dotsaqueous synthesisHUVECUEA-1

Structural and Spacial Characters of Neutron Star in Relativistic σ-ω Model

The analytical and numerical solutions of structure and curvature of two kinds of static spherically symmetric neutron stars are calculated. The results show th

期刊

static spherically symmetric starneutron starstructurecurvature scalar

理论研究V2O6-的结构和电子性质

与本文相关的学术论文