【摘 要】
:
In linear molecules with degenerate electronic state the bending vibrational motion will result in energy splitting of the degenerate electronic state.This vibronic coupling or Renner-Teller effect pr
【机 构】
:
Department of Physics Tsinghua University, Beijing, 100084
【出 处】
:
2012年理论与高性能计算化学国际会议(ICT-HPCC12)
论文部分内容阅读
In linear molecules with degenerate electronic state the bending vibrational motion will result in energy splitting of the degenerate electronic state.This vibronic coupling or Renner-Teller effect provides a clear example about the breakdown of Born-Oppenheimer approximation.Ab initio calculation of the spin-vibronic energy levels can be done using molecule-fixed non-orthogonal coordinates.However,this requires complicated forms of nuclear kinetic energy expressions,which are difficult to apply to molecules with more than four atoms.In the treatment of vibronic coupling in polyatomic molecules,K?ppel,Domcke and Cederbaum have employed the normal vibrational coordinates,which have simple forms of kinetic energy expressions.However,for strong anharmonic vibrational coupling the potential energy curves expressed by Taylor expansion in normal coordinates are difficult to converge.
其他文献
The first row anomaly—the dramatic differences between the properties of molecules formed from the late p-block elements of the first row of the periodic table and that of the corresponding elements i
Mechods of directly simulating the behavior of complex strongly interacting atomic systems (molecular dynamics,Monte Carlo) have provided important insight into the behavior of nanoparticles,biiochemi
In this talk,I will present some of our recent work on accurate quantum reactive scattering studies of chemical reactions involving four,and six atoms.For four-atom reactions,I will show the full dime
1.Reaction tunnelling rates This talk will explain how semi-classical instanton theory can be formulated very simply in terms of ring-polymers1-4,to yield the dominant ‘instanton’ tunneling path throu
Graphics processing unit (GPU) computing has been successfully applied in some scientific simulations.In this work we developed an efficient GPU version of a time-dependent wave-packet code for atom-d
The stability and energetics of metal nanoparticles are very important for their wide applications.Ino developed a continuous model combined with experimental parameters to study the stability of meta
We have applied the restricted active space second-order perturbation theory (RASPT2) on a series uranium compounds,including uranium dinitride (UN2),uranium hexafluoride (UF6) and Uranium chloride an
The investigations on dissociation kinetics of hydrated protonium ions,(H2O)2H+ and their deuterated species (D2O)2D+,are reported based on the harmonic and anharmonic oscillator model using the trans
Researchers of the Dalian Institute of Chemical Physics,Chinese Academy of Sciences,China,have developed time-dependent wavepacket method,which has been widely used to investigate molecular dynamics i
Based on first-principles calculations,we explore the possibility of designing novel SiC nanofilms via surface hydrogenation.The hydrogenated Wurtzite SiC nanofilms can be synthesized from semihydroge