|
Publicación relacionada
| C. Marante, M. Klinker, I. Corral, J. Gonzalez-Vazquez, L. Argenti, and F. Martin, Hybrid-Basis Close-Coupling Interface to Quantum Chemistry Packages for the Treatment of Ionization Problems, J. Chem. Theory Comput. 2017, 13, 2, 499–514 Publication Date:December 1, 2016
doi: 10.1021/acs.jctc.6b00907 |
|
Notas
| XChem package compiles a set of computational tools able to provide a full quantum mechanical description of molecular ionization in the time domain by including both electronic and nuclear degrees of freedom. The used approach has provided reliable predictions and has opened the way to new applications in emerging scientific disciplines, as attochemistry, single molecule imaging, coherent attosecond control of chemical reactions, etc.
XChem is a solution for an all-electron ab-initio calculation of the electronic continuum of molecular systems. XChem combines the tools of quantum chemistry (as implemented in Molcas) and scattering theory to accurately account for electron correlation in the single-ionization continuum of atoms, small and medium-size molecules.
The validity of the XChem approach has been demonstrated, among others, in the following publications:
- C. Marante, L. Argenti and F. Martı́n, “Hybrid Gaussian–B-spline basis for the electronic continuum: Photoionization of atomic hydrogen”, Phys. Rev. A 90, 012506, (2014), DOI: 10.1103/PhysRevA.90.012506
- C. Marante et al. “Hybrid-Basis Close-Coupling Interface to Quantum Chemistry Packages for the Treatment of Ionization Problems”, J. Chem. Theory Comput., 13, 499−514, (2017), DOI: 10.1021/acs.jctc.6b00907)
- C. Marante, M. Klinker, T. Kjellsson, E. Lindroth, J. González-Vázquez, L. Argenti, and F. Martín. “Photoionization using the XCHEM approach: Total and partial cross sections of Ne and resonance parameters above the 2s 2 2 p 5 threshold”, Phys. Rev. A 96, 022507, (2017),DOI: 10.1103/PhysRevA.96.022507
|
