# A Sturmian Approach to Photoionization of Molecules

@article{GranadosCastro2016ASA, title={A Sturmian Approach to Photoionization of Molecules}, author={C. M. Granados-Castro and L. U. Ancarani and G. Gasaneo and D. Mitnik}, journal={Advances in Quantum Chemistry}, year={2016}, volume={73}, pages={3-57} }

Abstract An accurate theoretical description of photoionization processes is necessary in order to understand a wide variety of physical and chemical phenomena and allows one to test correlation effects of the target. Compared to the case of many-electron atoms several extra challenges occur for molecules. The scattering problem is generally multicenter and highly noncentral. The molecular orientation with respect to the polarization of the radiation field must also be taken into account. These… Expand

#### Figures from this paper

#### 12 Citations

Benchmark for two-photon ionization of atoms with generalized Sturmian functions

- Physics
- 2016

Abstract
The description with traditional methods of the single or multiple ionization of atoms
and molecules by two or more successive photons requires some special treatment.
Difficulties occur… Expand

Calculation of photoionization differential cross sections using complex Gauss‐type orbitals

- Chemistry, Medicine
- J. Comput. Chem.
- 2017

It is shown in this article that not only photoionization total cross sections but also photoelectron angular distributions can be accurately calculated using complex Gauss‐type orbital (cGTO) basis functions. Expand

Electron impact ionization of the outer valence orbital 1t2 of CH4

- Physics
- 2017

Abstract
The electron impact single ionization of the outer valence orbital 1t2 of methane is investigated theoretically within a Sturmian approach. Using an expansion on a basis set of Generalized… Expand

Iteration Scheme for Solving the System of Coupled Integro-Differential Equations for Excited and Ionized States of Molecular Systems

- Computer Science, Mathematics
- Algorithms
- 2018

This work proposes an iterative scheme for solving a system of coupled integro-differential equations for obtaining molecular orbitals of electron configurations with excited/ionized deep and subvalent shells in a single-center representation and takes the example of a diatomic hydrogen fluoride molecule. Expand

Development of a modular quantum-chemistry framework for the investigation of novel basis functions

- Computer Science
- 2018

This thesis develops the highly flexible program package molsturm, which is designed in order to facilitate rapid design, implementation and assessment of methods employing different basis function types and improves the theoretically achievable computational scaling for finite-element-based discretisations as well as performance improvements for Coulomb-Sturmian-baseddiscretisations. Expand

Optimization of complex slater‐type functions with analytic derivative methods for describing photoionization differential cross sections

- Mathematics, Medicine
- J. Comput. Chem.
- 2017

It is shown that the complex valued solution to the driven‐type Schrödinger equation can be variationally obtained by optimizing the complex trial functions for the frequency dependent polarizability. Expand

Triple differential cross sections for electron-impact ionization of methane at intermediate energy.

- Medicine, Physics
- The Journal of chemical physics
- 2019

An experimental and theoretical investigation of electron-impact single ionization of the highest occupied molecular orbital 1t2 and the next highest occupied Molecular orbital 2a1 states of CH4 at an incident electron energy of 250 eV found good agreement between experiment and theory. Expand

Electron Impact Ionization of CH 4 for Different Momentum Transfers

- Physics
- 2017

Synopsis The electron impact single ionization of the outer valence orbital 1t2 of methane is investigated theoretically using an expansion on Generalized Sturmian Functions. Triple differential… Expand

Quantum chemistry with Coulomb Sturmians: Construction and convergence of Coulomb Sturmian basis sets at the Hartree-Fock level

- Physics
- 2019

The first discussion of basis sets consisting of exponentially decaying Coulomb Sturmian functions for modelling electronic structures is presented. The proposed basis set construction selects… Expand

Toward quantum-chemical method development for arbitrary basis functions.

- Computer Science, Physics
- The Journal of chemical physics
- 2018

We present the design of a flexible quantum-chemical method development framework, which supports employing any type of basis function. This design has been implemented in the light-weight program… Expand

#### References

SHOWING 1-10 OF 287 REFERENCES

Aspects of Electronic Configuration Interaction in Molecular Photoionization

- Physics
- 1983

Experimental studies have been reported recently of partial-channel photoionization cross sections in diatomic and polyatomic molecules1–3. Many of the measured cross sections can be understood and… Expand

Stieltjes-Tchebycheff Moment-Theory Approach to Molecular Photoionization Studies

- Physics
- 1979

Difficult problems often require the introduction of unfamiliar strategies in obtaining solutions. The Stieltjes-Tchebycheff (S-T) moment-theory technique1–6 for performing atomic and molecular… Expand

Molecular photoionization cross sections by the Lobatto technique. I. Valence photoionization

- Chemistry
- 1994

A method for the calculation of electronic continuum wave functions is presented which is based on the logarithmic derivative version of the Kohn (LDK) variational principle. The variational… Expand

Molecular photoionization cross sections calculated by an effective plane wave method

- Physics
- 1976

Abstract A new approximation scheme is presented for the calculation of molecular photoionization cross sections. Apart from the usual dipole approximation and neglect of correlations we assume that… Expand

Molecular photoionization cross sections by the complex-basis-function method.

- Physics, Medicine
- Physical review. A, General physics
- 1985

The complex-basis-function technique is particularly successful in reproducing resonance features in these cross sections and provides a useful computational diagonostic. Expand

The inner valence photoionization of acetylene

- Chemistry
- 1999

We performed both single and coupled-channel scattering calculations of the photoionization of acetylene using an iterative Schwinger variational method. A comparison of the resulting single-channel… Expand

Molecular photoionization cross sections by the Lobatto technique. II. core level photionization

- Chemistry
- 1994

Abstract The logarithmic derivative Kohn-Lobatto (LDKL) method for determining molecular electronic continuum wave functions is applied to the calculation of core level photoionization cross… Expand

Sturmian approach to single photoionization of many electron atoms and molecules

- Chemistry
- 2015

The application of generalized Sturmian functions to the study of single photoionization of different atomic and molecular systems is illustrated using model potentials. Sturmian functions have been… Expand

Electron-correlation effects in the photoionization of N2.

- Physics, Medicine
- Physical review. A, Atomic, molecular, and optical physics
- 1995

A multichannel configuration-interaction complete-active-space (MCCI CAS) approximation to study electron-correlation effects in molecular photoionization includes both target relaxation and correlation due to coupling between different asymptotic scattering channels. Expand

Photoionization of molecular hydrogen

- Chemistry
- 1978

A theoretical formulation of diatomic photoionization is given in terms of an entirely body‐frame Hund’s case b description. Within this formalism, the electronic wavefunctions for both the bound… Expand