Zobrazeno 1 - 9 of 9 pro vyhledávání: '"G. L. Malli"'
1
Abinitio relativistic molecular orbital self-consistent field calculations for the thorium–platinum diatomic
Autor: G. L. Malli
Publikováno v: Canadian Journal of Chemistry. 70:421-426
Abinitio relativistic as well as the corresponding non-relativistic limit (NRL) MO calculations are reported for the ground state (Ω = 0) of the closed-shell diatomic ThPt. It is found that relativistic effects lead to a very pronounced bond shorten
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::37c57c630054317bb05f6dee19af0df1
https://doi.org/10.1139/v92-061
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3
Relativistic and Electron Correlation Effects in Molecules of Heavy Elements
Autor: G. L. Malli
Publikováno v: Relativistic and Electron Correlation Effects in Molecules and Solids ISBN: 9781489913425
Non-relativistic quantum mechanical ab initio calculations for polyatomic molecules have been performed for decades using the well-known basis set expansion method1 with cartesian Gaussian type Orbitals (CGTO) as the basis set. However, such calculat
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::fdec759ce9c44764e9dfbf9befddd1cc
https://doi.org/10.1007/978-1-4899-1340-1_1
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4
Reply to 'Comment on 'Relativistic effects in bonding and dipole moments for the diatomic hydrides of sixth-row elements'
Autor: N. C. Pyper, A. F. Ramos, G. L. Malli
Publikováno v: Physical review. A, Atomic, molecular, and optical physics. 43(5)
The comment by Balasubramanian, Christiansen, and Pitzer [preceding Comment, Phys. Rev. 43, 2581 (1991)] is misleading since it compares the results of their effective-core-potential calculations including the so-called spin-orbit configuration-inter
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5a2c391a155619cb2ed67de7fdbfb20d
https://pubmed.ncbi.nlm.nih.gov/9905318
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5
Has a possible change of the values of the physical constants, a role in biological evolution?
Autor: M Gies, J Ladik, H J Kreuzer, G L Malli
Publikováno v: Journal of Physics A: Mathematical and General. 18:1571-1577
In the light of renewed discussions about variations in the fundamental constants the authors have investigated the effect of changing the fine-structure constant alpha on the chemistry of medium and heavy elements important for metal-containing biol
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::80b46e7a0b45a9309cc6de9743c33bd1
https://doi.org/10.1088/0305-4470/18/9/036
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6
Ab initio fully relativistic molecular calculations: bonding in gold hydride
Autor: G. L. Malli, N. C. Pyper
Publikováno v: Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences. 407:377-404
The electronic structure of gold hydride is investigated by ab initio fully relativistic extended basis set self-consistent field and configuration interaction calculations based on the Dirac equation. The gold 6p orbitals play only a very minor role
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::cabc1f712da160db8090ceb184df44c1
https://doi.org/10.1098/rspa.1986.0102
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7
THE ELECTRONIC STATES OF LINEAR METHYLENE
Autor: G. L. Malli, G. W. King
Publikováno v: Canadian Journal of Chemistry. 39:1652-1656
The electronic energy levels of the linear methylene radical, with r(C—H) = 1.0295 Å, have been calculated by the LCAO/MO/CI procedure. The state of lowest energy has 3∑g− symmetry, and is accompanied by low-lying 1Δg and 1∑g+ states. Allow
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f9e381236460d18009824a1febc5e1d7
https://doi.org/10.1139/v61-212
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