Probing Actinide Bonds in the Gas Phase

Peterson, Kirk A.

doi:10.1002/9781119115557.ch1

“…[1][2][3][4][5][6][7][8][9][10][11][12] Indeed, modern applications of photodetachment methods such as cryo-SEVI have been used to provide exceptional insight to structure, bonding, and reactivity in an array of molecular systems. [13][14][15][16][17][18] Modeling electron detachment processes with electronic structure theory is often essential to corroborate experimental results and make spectral assignments. Work from our lab in collaboration with experimental colleagues considering such experiments, for example, has led to detailed understanding of a number of transition metal and inner-transition metal containing systems.…”

Section: Introductionmentioning

confidence: 99%

∆SCF Dyson Orbitals and Pole Strengths from Natural Ionization Orbitals

Harb¹,

Hratchian²

2020

Preprint

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The calculation of photoionization cross-sections can play a key role in spectral assignments using modeling and simulation. In this work, we provide formal relationships between pole strengths, which are proportional to the photoionization cross-section, and terms related to the Natural Ionization Orbital model for Delta-SCF calculations. A set of numerical calculations using the developed models is carried out. Pole strength values computed using the two approaches developed for Delta-SCF calculations demonstrate excellent agreement with an electron propagator theory model.

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“…[1][2][3][4][5][6][7][8][9][10][11][12] Indeed, modern applications of photodetachment methods such as cryo-SEVI have been used to provide exceptional insight to structure, bonding, and reactivity in an array of molecular systems. [13][14][15][16][17][18] Modeling electron detachment processes with electronic structure theory is often essential to corroborate experimental results and make spectral assignments. Work from our lab in collaboration with experimental colleagues considering such experiments, for example, has led to detailed understanding of a number of transition metal and inner-transition metal containing systems.…”

Section: Introductionmentioning

confidence: 99%

∆SCF Dyson Orbitals and Pole Strengths from Natural Ionization Orbitals

Harb¹,

Hratchian

²

2020

Preprint

0

View full text Add to dashboard Cite

The calculation of photoionization cross-sections can play a key role in spectral assignments using modeling and simulation. In this work, we provide formal relationships between pole strengths, which are proportional to the photoionization cross-section, and terms related to the Natural Ionization Orbital model for Delta-SCF calculations. A set of numerical calculations using the developed models is carried out. Pole strength values computed using the two approaches developed for Delta-SCF calculations demonstrate excellent agreement with an electron propagator theory model.

show abstract