• 中文
    • English
  • English 
    • 中文
    • English
  • Login
View Item 
  •   DSpace Home
  • 化学化工学院
  • 化学化工-已发表论文
  • View Item
  •   DSpace Home
  • 化学化工学院
  • 化学化工-已发表论文
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

CO_2势能面和振动激发态的理论研究
Theoretical Study for Potential Energy Surface and Vibrational Excited States of CO_2

Thumbnail
Full Text
CO_2势能面和振动激发态的理论研究.pdf (138.6Kb)
Date
1999
Author
卢语晖
先晖
谢代前
鄢国森
Collections
  • 化学化工-已发表论文 [14235]
Show full item record
Abstract
采用振动自洽场 -组态相互作用 (SCf-CI)方法通过实验振动光谱优化了 CO2 分子的势能函数 ,由该势能函数计算得到的纯振动光谱数据与实验值相比 ,所有能级的误差均在 4 CM- 1 以内 ,均方根偏差为 1 .50 CM- 1 ,所预测的 Π态振转光谱也与实验值很接近 .
 
The potential energy surface for the electronic ground state of the CO\-2 molecule was optimized by using the self\|consistent field\|configuration interaction method and involving the 49 observed vibrational energy levels below 20 000 cm\+\{-1\}.The root\|mean\|square error of this fitting is 1.50 cm\+\{-1\}.The rovibrational energy levels for the \$Σ\$ and \$Π\$ vibrational states are calculated to test the refined potential.
 
Citation
高等学校化学学报,1999,(8):134-137
URI
https://dspace.xmu.edu.cn/handle/2288/107628

copyright © 2002-2016  Duraspace  Theme by @mire  厦门大学图书馆  
About | Policies
 

 

Browse

All of DSpaceCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsThis CollectionBy Issue DateAuthorsTitlesSubjects

My Account

LoginRegister

copyright © 2002-2016  Duraspace  Theme by @mire  厦门大学图书馆  
About | Policies