Koopmans' theorem in the statistical Hartree–Fock theory

Pain, Jean‐Christophe

doi:10.1088/0953-4075/44/14/145001

Cited by 10 publications

(4 citation statements)

References 18 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…The populations of the subshells and the interaction matrices in the Hartree-Fock equations can be expressed in terms of statistical sums. In such a way the Pauli principle and the exchange interaction are taken into account exactly [16]. This allows one to avoid problems stemming from non-integer occupation numbers in other approaches to thermal Hartree-Fock theories [17].…”

Section: Approximation Of the Probability Of A Statementioning

confidence: 99%

Super Transition Arrays: A Tool for Studying Spectral Properties of Hot Plasmas

Pain

2021

Plasma

Self Cite

View full text Add to dashboard Cite

For the theoretical study of X and extreme-UV spectra of ions in plasmas, quantum mechanics brings more detailed results than statistical physics. However, it is impossible to handle individually the billions of levels that must be taken into account in order to properly describe hot plasmas. Such levels can be gathered into electronic configurations or superconfigurations (groups of configurations) and the corresponding calculations rely on appropriate statistical methods, for local or non-local thermodynamic equilibrium plasmas. In this article we present the basic principles of the Super-Transition-Array approach as well as its practical implementation. During the last decades, calculations performed with the SCO code (Superconfiguration Code for Opacity) have been compared to opacity measurements. The code includes static screening of ions by plasma and is well suited for studying plasma density effects (for example pressure ionization) on opacity and equation of state. The recently developed SCO-RCG code (Superconfiguration Code for Opacity combined with Robert Cowan’s “G” subroutine) combines statistical methods from SCO and fine-structure (detailed-level-accounting) calculations using subroutine RCG from Cowan’s code. SCO-RCG enables us to obtain very detailed spectra and to significantly improve the interpretation of experimental spectra. The Super-Transition-Array formalism is still the cornerstone of several opacity codes, and new ideas are emerging, such as the Configurationally Resolved-Super-Transition-Array approach or the extension of the Partially Resolved-Transition-Array concept to the superconfiguration method.

show abstract

Section: Approximation Of the Probability Of A Statementioning

confidence: 99%

Super Transition Arrays: A Tool for Studying Spectral Properties of Hot Plasmas

Pain

2021

Plasma

Self Cite

View full text Add to dashboard Cite

show abstract

“…Secara teoritis perhitungan potensial ionisasi (I) dan afinitas elektron (A) menggunakan teorema yang dikembangkan oleh Koopman (1934) dalam Pain (2011), dimana menjelaskan bahwa hubungan antara potensial ionisasi (I), afinitas elektron (A) dan energi orbital (E HOMO dan E LUMO ) seperti persamaan (1) dan (2) sebagai berikut:…”

Section: Detail Perhitungan Kimia Kuantumunclassified

Mempelajari inhibisi korosi senyawa khellin dan visnagin pada atom besi menggunakan metode DFT (density functional theory)

Marni

Emriadi²,

Syukri³

et al. 2019

JLI Padang

View full text Add to dashboard Cite

show abstract

“…Así por ejemplo, se observa que las cantidades obtenidas por la ecuación 4, siguen una tendencia similar a las electronegatividades calculadas por Pauling y los valores obtenidos de la dureza usando la expresión 6, siguen la misma tendencia al concepto de dureza enunciado por Pearson (Pearson, 1997). También, es factible usar expresiones para el potencial químico electrónico y la dureza en términos de energías orbitales, mediante el teorema de Koopmans (Pain, 2011), donde los términos I y A, se toman como el negativo de las energías de los orbitales frontera HOMO y LUMO respectivamente. Bajo este esquema, se obtienen las expresiones 7 y 8 como se encuentran definidas en las referencias (Vivas-Reyes, 2008;Sarmah y Deka, 2008).…”

Section: Fundamentos Teóricosunclassified

Estudio Teórico de la Reactividad Química y Biológica de Cisplatino y algunos Derivados con Actividad Anticancerosa

López¹,

Robles²

2013

Inf. tecnol.

View full text Add to dashboard Cite

ResumenSe investigó la estructura y reactividad química de algunos derivados del fármaco anticanceroso cisplatino coordinados a ligandos bioactivos al nivel mPW1PW/LANL2DZ en el marco conceptual de la teoría del funcional de la densidad. El conjunto de descriptores globales de la reactividad permitió analizar la naturaleza reactiva de estos complejos. La estabilidad de los complejos aumentó en la fase acuosa. Las geometrías predichas para cisplatino, carboplatino y cis-dicloro [L-N,O-Ornitina]platino(II) mostraron concordancia con los datos de difracción de rayos X experimentales. Asimismo, las geometrías optimizadas en fase acuosa mostraron mejores resultados que las predichas en fase gas. El índice de electrofilicidad global calculado para los complejos cis-dicloro [(L,D)-N,O-Ornitina]platino(II), fue mayor que el predicho para cisplatino, implicando que la unión de estos ligandos favorece la reactividad de estos complejos. Palabras clave: cisplatino, reactividad química, cálculos DFT, índice de electrofilicidad AbstractThe structure and chemical reactivity of some derivatives of the anticancer drug cisplatin coordinated with bioactive ligands was investigated at mPW1PW/LANL2DZ level theory in the conceptual density functional theory. Global descriptors allowed analyzing the reactive nature of these complexes. The stability of the complexes increases in aqueous phase. Calculated geometries of the complexes cisplatin, carboplatín and cis-dichloro[(L,D)-Ornithine]platinum(II) are in agreement with their available X-ray data. The electrophilicity index calculated for the complexes were higher than those predicted for cisplatin, implying that the binding of these ligands favors the reactivity of these complexes

show abstract

Koopmans' theorem in the statistical Hartree–Fock theory

Cited by 10 publications

References 18 publications

Super Transition Arrays: A Tool for Studying Spectral Properties of Hot Plasmas

Super Transition Arrays: A Tool for Studying Spectral Properties of Hot Plasmas

Mempelajari inhibisi korosi senyawa khellin dan visnagin pada atom besi menggunakan metode DFT (density functional theory)

Estudio Teórico de la Reactividad Química y Biológica de Cisplatino y algunos Derivados con Actividad Anticancerosa

Contact Info

Product

Resources

About