✦ LIBER ✦

Kinetic energy analysis of atomic multiplets

✍ Scribed by Toshikatsu Koga; Ajit J. Thakkar

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 322 KB
Volume: 57
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1996)57:1<89::aid-qua10>3.0.co;2-3

No coin nor oath required. For personal study only.

✦ Synopsis

A kinetic energy analysis of total energy differences in 115 atomic multiplet states is presented. We show by numerical restricted Hartree-Fock calculations that there is a reasonably accurate linear relationship between the kinetic energy of the electrons in open subshells and the total energy within a manifold of states arising from the same sp" or s 2 p n ( n = 2,3,4) electron configuration in main-group atoms.

📜 SIMILAR VOLUMES

Non-orthogonal atomic orbitals: Kinetic

Non-orthogonal atomic orbitals: Kinetic energy

✍ Louis Chopin Cusachs 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 216 KB

hiinimum kinetic energy deorthogonalization leads to valence atomc orbit& whose kinetic energy is a simple function of tile orbital \_GI~~US, R;; l/Ri' (ill/fli), and the angular momentum quantum number, 1. We recently proposed [l] a minimum kinetic energy modification of the Raffenetti-Ruedenberg

Gradient expansion of the atomic kinetic

Gradient expansion of the atomic kinetic energy functional

✍ Wen-Ping Wang; Robert G. Parr; Danny R. Murphy; George A. Henderson 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 368 KB

It IS dcmonstratcd th.!t the ground-state atomic kinetic energy functlonal T[p] , wluxe p is the electron density, can bc computed to surprrsing accuracy from the truncated gradient cupanslon: T[p] = To[pJ + Tz [p] f Tq[pj, wrth To[p] = 1\_:(3n2)2'3 1~"~ dT. Tz[P] = +2 JW/J)~P-~ dr, and 'T,4 [p] giv

Analysis of atomic correlation energies

✍ J. Katriel 📂 Article 📅 1972 🏛 Elsevier Science 🌐 English ⚖ 276 KB

Electrochemical methods of analysis in a

Electrochemical methods of analysis in atomic energy.

📂 Article 📅 1960 🏛 Elsevier ⚖ 98 KB

Atomic kinetic- and exchange-energy func

Atomic kinetic- and exchange-energy functionals by means of local-scaling transformations

✍ R. López-Boada; V. Karasiev; E. V. Ludeña; R. Colle 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 183 KB

Using several types of simple generating orbitals, explicit expressions for w x w x the kinetic-energy functional T and the exchange functional E were generated in the context of the local-scaling transformation version of density functional theory. The variational parameters in these orbitals were

Fast atom bombardment and fast atom bomb

Fast atom bombardment and fast atom bombardment collision-activated dissociation/mass-analysed ion kinetic energy analysis of C-glycosidic flavonoids

✍ M. Becchi; D. Fraisse 📂 Article 📅 1989 🏛 John Wiley and Sons 🌐 English ⚖ 579 KB