octavio roncero  
  investigador cientifico del csic
  csic  
 
 
 
 

News
 
Wave-packet State-to-state diff. cross-sections
 
Coupled diabatic PES's for the OH+F system
 
New inversion technique for Embedding pot.
 
Current Research | | |
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METHODS AND PROGRAMS

The major objective is the development of quantum methods to study different dinamical processes of molecular systems, such as collisions (making special emphasys on reactive processes) and photoinitiated phenomena (and spectroscopy). Two types of methods can be distinguished:

   
1) Electronic structure methods: Potential Energy Surfaces (PES) fitting, non-adiabatic processes and diabatization (Coupled Diabatic Representation), and electronic correlation in extended systems (Embedding Potential techniques), essentially devoted to study the PES's required to study molecular dynamics with accuracy.  

Available PES's

Diabatization

Embedding Pot.

2) Quantum dynamical methods: Wave Packets for the integration of time dependent Schrödinger equation, integration of time-independent set of coupled differential equations (Close Coupling ) methods, Bound State Calculations using iterative methods (Lanczos), and variations of them.

The implementation of such methods depends greatly on the coordinates used for the description of the system, and several sets of them has been used, Jacobi, hypespherical, bond, etc, nearly always represented in a body-fixed reference system, which rotates with the system.