Zobrazeno 1 - 10
of 20
pro vyhledávání: '"K. G. Dyall"'
Publikováno v:
Journal of Physics B: Atomic, Molecular and Optical Physics. 34:2383-2406
The calculation of f-f spectra of lanthanide and actinide ions by the multiconfiguration Dirac-Fock configuration interaction (MCDF-CI) method is discussed. The U4+, Pr3+, Np3+, Pm3+, Am3+ and Eu3+ ions are considered in detail. The effects of the di
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7d79bfb5224cc8f5aaca3ec320f6c3d6
https://doi.org/10.1088/0953-4075/34/12/307
https://doi.org/10.1088/0953-4075/34/12/307
Autor:
A. D. McLean, K. G. Dyall
Publikováno v:
The Journal of Chemical Physics. 97:8424-8431
We report ground‐state potential energy curves for Mg2 and Ca2 calculated in a large Slater‐type basis using the interacting correlated fragments (ICF) model of Liu and McLean. Within the framework of the model, we study convergence of the potent
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1555e1d78146b938c6c12a80dc844abd
https://doi.org/10.1063/1.463412
https://doi.org/10.1063/1.463412
Autor:
K. G. Dyall
Publikováno v:
The Effects of Relativity in Atoms, Molecules, and the Solid State ISBN: 9781461366461
Much of the ls correlation comes from terms involving p functions, so that the inner p basis functions are playing a dual role. If they are contracted to describe the 2p orbital, the ls correlation will be adversely affected. Have you tried contracti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1c05ac80cfa57f4e92f55f6509be2c59
https://doi.org/10.1007/978-1-4615-3702-1_15
https://doi.org/10.1007/978-1-4615-3702-1_15
Autor:
K G Dyall, F P Larkins
Publikováno v:
Journal of Physics B: Atomic and Molecular Physics. 15:1021-1028
The argon 2s photoelectron satellite spectrum has been calculated for high incident photon energy using correlated final ion state wavefunctions determined with a configuration interaction technique. The contributions to the lower kinetic energy sate
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::015326c387d09364aabe67d2c5cd50f0
https://doi.org/10.1088/0022-3700/15/7/011
https://doi.org/10.1088/0022-3700/15/7/011
Publikováno v:
Journal of Physics B: Atomic and Molecular Physics. 14:2551-2558
The argon 2p photoelectron spectrum has been measured using Al K alpha radiation. A complex satellite spectrum within 35 eV of the main photoelectron lines is reported with an intensity of 9.6% relative to the main 2p lines. The spectrum has been int
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::433151d0c2e9f36aedce94aa5031c68b
https://doi.org/10.1088/0022-3700/14/15/014
https://doi.org/10.1088/0022-3700/14/15/014
Autor:
F P Larkins, K G Dyall
Publikováno v:
Journal of Physics B: Atomic and Molecular Physics. 15:2793-2806
For pt.III see ibid., vol.15, no.12, p.1811 (1982). The L23-MM Auger spectrum of argon has been calculated using correlated initial- and final-state wavefunctions based upon a frozen-core model developed previously. The energies and intensities of th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0aa818c601b4a2fe33f1b1241c754b67
https://doi.org/10.1088/0022-3700/15/17/014
https://doi.org/10.1088/0022-3700/15/17/014
Autor:
K G Dyall, F P Larkins
Publikováno v:
Journal of Physics B: Atomic and Molecular Physics. 15:219-231
for pt.I see ibid., vol.15, p.203 (1982). A model for the calculation of atomic satellite structure described in an earlier paper, is applied to the outer-shell photoelectron spectra of the rare gases neon, argon, krypton and xenon using muti-configu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b5fd84f6829750e5f2661f33a7babbc8
https://doi.org/10.1088/0022-3700/15/2/008
https://doi.org/10.1088/0022-3700/15/2/008
Publikováno v:
Journal of Physics B: Atomic and Molecular Physics. 17:1281-1300
Detailed calculations on the Kbeta X-ray emission spectrum of atomic argon are reported, using CI wavefunctions based on MCDF-EAL calculations for a number of configurations of varying degrees of excitation and ionisation. Crude approximations to the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6b49586e9ed45bc7810622cb800cc552
https://doi.org/10.1088/0022-3700/17/7/014
https://doi.org/10.1088/0022-3700/17/7/014
Autor:
Frank P. Larkins, K G Dyall
Publikováno v:
Journal of Physics B: Atomic and Molecular Physics. 15:1811-1829
For pt.II see ibid., vol.15, no.2, p.219-31 (1982). The satellite structure in the argon L X-ray emission spectrum has been calculated using correlated initial- and final-state wavefunctions based upon a frozen-core model for each state developed pre
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::259ff2f1e8dc6af2b17971d7385adaa1
https://doi.org/10.1088/0022-3700/15/12/006
https://doi.org/10.1088/0022-3700/15/12/006
Publikováno v:
Molecular Physics. 61:783-787
Measurement and analysis of hyperfine splitting in the microwave spectrum of selenoformaldehyde (CH2 77Se) has yielded 77Se spin-rotation constants, which are compared with constants calculated using the coupled Hartree-Fock technique and with consta
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dfe4f2652ddf3ea0c32fef63c9452d93
https://doi.org/10.1080/00268978700101461
https://doi.org/10.1080/00268978700101461