Electronic structures of elements according to ionization energies
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-017-3534-2
Abstract: The electronic structures of elements in the periodic table were analyzed using available experimental ionization energies. Two new parameters were defined to carry out the study. The first parameter—apparent nuclear charge (ANC)—quantified the overall charge… read more here.
Keywords: electronic structures; ionization energies; charge; structures elements ... See more keywords
Atomic shells according to ionization energies
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-019-4112-6
Abstract: This article relies only on experimental data rather than getting involved with theories, calculations, approximations, or interpolations. Experimental ionization energies of all atoms in the periodic table are collected and utilized to discover the order… read more here.
Keywords: order; energy; ionization energies; electronic energies ... See more keywords
Electron Propagator Self-Energies versus Improved GW100 Vertical Ionization Energies.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00502
Abstract: Ab initio electron propagator (EP) methods that are free of adjustable parameters in their self-energy formulae and in the generation of their orbital bases have been applied to the calculation of the lowest vertical ionization… read more here.
Keywords: ionization energies; electron propagator; self energies; vertical ionization ... See more keywords
Spin-Component-Scaled ΔMP2 Parametrization: Toward a Simple and Reliable Method for Ionization Energies.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00638
Abstract: A practical, accurate, and cost- and implementation-free method (ΔMP2-SOS(IP)) for the calculation of vertical ionization potentials is proposed. The simple method is based on a single-step, a diagonal, frequency-independent approximation to the second-order self-energy expression… read more here.
Keywords: component scaled; ionization energies; method; spin component ... See more keywords
On the Performance of Delta-Coupled-Cluster Methods for Calculations of Core-Ionization Energies of First-Row Elements.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00568
Abstract: A thorough study of the performance of delta-coupled-cluster (ΔCC) methods for calculations of core-ionization energies for elements of the first long row of the periodic table is reported. Inspired by the core-valence separation (CVS) scheme… read more here.
Keywords: ionization energies; core ionization; delta coupled; performance delta ... See more keywords
Probing Interfacial Effects on Ionization Energies: The Surprising Banality of Anion-Water Hydrogen Bonding at the Air/Water Interface.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.1c03131
Abstract: Liquid microjet photoelectron spectroscopy is an increasingly common technique to measure vertical ionization energies (VIEs) of aqueous solutes, but the interpretation of these experiments is subject to questions regarding sensitivity to bulk versus interfacial solvation… read more here.
Keywords: water hydrogen; water; ionization energies; spectroscopy ... See more keywords
Lanthanide Ionization Energies and the Sub-Shell Break. Part 2. The Third and Fourth Ionization Energies
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Physical and Chemical Reference Data"
DOI: 10.1063/1.4977959
Abstract: By interpolating a 4fq6s → 4fq7s transition within the sequence f1 → f14 rather than between f0 and f14, revised third and fourth ionization energies of the lanthanides have been obtained. The revised values, together… read more here.
Keywords: energies sub; third fourth; ionization energies; fourth ionization ... See more keywords
Classical multielectron model atoms with optimized ionization energies.
Sign Up to like & getrecommendations! Published in 2022 at "Optics express"
DOI: 10.1364/oe.457634
Abstract: We propose a method to build stable classical multielectron model atoms with the ionization energies optimized to experimental values. Based on the work of Kirschbaum and Wilets [Phys. Rev. A21, 834 (1980)10.1103/PhysRevA.21.834], which introduces auxiliary… read more here.
Keywords: multielectron model; ionization; ionization energies; model atoms ... See more keywords
Structural Investigation, Proton and Electron Affinities, Gas Phase Basicities, and Ionization Energies of Captopril
Sign Up to like & getrecommendations! Published in 2019 at "Physical Chemistry Research"
DOI: 10.22036/pcr.2019.153709.1554
Abstract: Captopril is one of the most significant angiotensin-converting enzyme inhibitors. In spite of numerous experimental and computational studies on its properties, not enough geometrical and thermodynamic data is available on this compound. So, this study… read more here.
Keywords: gas; affinities gas; ionization energies; electron affinities ... See more keywords
Designing Special Nonmetallic Superalkalis Based on a Cage-like Adamanzane Complexant
Sign Up to like & getrecommendations! Published in 2022 at "Frontiers in Chemistry"
DOI: 10.3389/fchem.2022.853160
Abstract: In this study, to examine the possibility of using cage-like complexants to design nonmetallic superalkalis, a series of X@36adz (X = H, B, C, N, O, F, and Si) complexes have been constructed and investigated… read more here.
Keywords: nonmetallic superalkalis; complexant; cage like; ionization energies ... See more keywords
The Ionization Energies of Dust-Forming Metal Oxide Clusters
Sign Up to like & getrecommendations! Published in 2021 at "Universe"
DOI: 10.3390/universe7070243
Abstract: Stellar dust grains are predominantly composed of mineralic, anorganic material forming in the circumstellar envelopes of oxygen-rich AGB stars. However, the initial stage of the dust synthesis, or its nucleation, is not well understood. In… read more here.
Keywords: ionization energies; oxide clusters; energies dust; metal oxide ... See more keywords