Results 11 to 20 of about 38,282 (168)
Use of the group theory for classification of electronic states of acetylene [PDF]
Journal of the Serbian Chemical Society, 2003 The electronic states of the acetylene molecule are classified employing the group theory combined with the use of the Walsh diagrams and some elementary quantum chemical considerations.
MILJENKO PERIC, STANKA JEROSIMIC
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Ab initio Calculations of Lepton-Nucleus Scattering
Frontiers in Physics, 2020 The advent of high precision measurements of neutrinos and their oscillations calls for accurate predictions of their interactions with nuclear targets utilized in the detectors.
Noemi Rocco, Noemi Rocco
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Ab initio Gamow shell-model calculations for dripline nuclei
He jishu, 2023 We developed a Gamow shell model based on first principles and successfully applied it to the nuclei around driplines. Herein, we review the theoretical and technical developments of this method. Starting from the realistic nuclear forces, the model uses
ZHANG Shuang, GENG Yifang, XU Furong
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Ab initio calculation of 7Li photodisintegration [PDF]
Physics Letters B, 2004 11 pages with 3 ...
Bacca, Sonia +4 more
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, 2017 Due to the difficulties found in the direct solution of the Schrodinger equation, different simplified approaches were proposed and are nowadays widely used. Among them, those most usually employed are the Hartree–Fock and the Density Functional Theory, which we revisit in the present chapter.
Chinesta, Francisco +1 more
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Ab initio calculations of dilithiopropenes [PDF]
Proceedings of the National Academy of Sciences, 1982 Ab initio molecular orbital calculations with the 3-21G basis set show the most stable dilithiopropene structure to be the di-π lithium-bridged structure VI of 1,3-dilithiopropene. This structure is most simply regarded as an ion triplet of two lithium cations and a propenylidene dianion.
D, Kost +3 more
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Ab InitioCalculation of Molecular Diffraction [PDF]
Journal of Chemical Theory and Computation, 2014 We discuss the application of ab initio X-ray diffraction (AIXRD) to the interpretation of time-resolved and static X-ray diffraction. In our approach, elastic X-ray scattering is calculated directly from the ab initio multiconfigurational wave function via a Fourier transform of the electron density, using the first Born approximation for elastic ...
Northey, Thomas +2 more
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Indonesian Journal of Chemistry, 2010 The structure and NMR chemical shifts of endo-cone [CS2(p-methylcalix[4]arene)] complex have been computationally investigated using BIO+ force fields, semi-empirical (PM3) and ab initio (RHF/6-311G++(d,p)) calculations. The first comparison of ab initio
Hanggara Sudrajat +4 more
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HHG probing of atomic dipoles by electronic wave-packet caustics [PDF]
EPJ Web of Conferences, 2019 We exploit high-order harmonic generation spectroscopy at the caustics of the recombining electron wave-packet as a method for directly comparing experimental spectra with ab-initio theories.
Faccialà Davide +9 more
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Ab initio calculations of the spectrum of lawrencium [PDF]
Physical Review A, 2021 13 pages, 4 figures, 7 ...
E. V. Kahl +4 more
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