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  • 1
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    Predictions of the properties of water from first principles (2007)
    American Association for the Advancement of Science (AAAS)
    Details
    Publication Date: 2007-03-03
    Description: A force field for water has been developed entirely from first principles, without any fitting to experimental data. It contains both pairwise and many-body interactions. This force field predicts the properties of the water dimer and of liquid water in excellent agreement with experiments, a previously elusive objective. Precise knowledge of the intermolecular interactions in water will facilitate a better understanding of this ubiquitous substance.〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Bukowski, Robert -- Szalewicz, Krzysztof -- Groenenboom, Gerrit C -- van der Avoird, Ad -- New York, N.Y. -- Science. 2007 Mar 2;315(5816):1249-52.〈br /〉〈span class="detail_caption"〉Author address: 〈/span〉Department of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA.〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/17332406" target="_blank"〉PubMed〈/a〉
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Computer Science , Medicine , Natural Sciences in General , Physics
    Published by American Association for the Advancement of Science (AAAS)
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  • 2
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    On the elusive twelfth vibrational state of beryllium dimer (2009)
    American Association for the Advancement of Science (AAAS)
    Details
    Publication Date: 2009-12-08
    Description: The beryllium dimer has puzzled chemists for roughly 80 years on account of its unexpectedly strong bonding interaction between two nominally closed-shell atoms. Recent spectroscopic measurements characterized the molecule's ground electronic state with sufficient resolution to distinguish 11 vibrational levels; the possibility that a twelfth level lay just below the dissociation threshold remained unresolved. Here we present a potential function, based on ab initio calculations at the full configuration interaction level, that definitively supports the presence of this twelfth vibrational state. "Morphed" versions of this potential, fitted to experimental data, closely reproduce the observed spectra to within 0.1 cm(-1), bolstering the strength of the assignment.〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Patkowski, Konrad -- Spirko, Vladimir -- Szalewicz, Krzysztof -- New York, N.Y. -- Science. 2009 Dec 4;326(5958):1382-4. doi: 10.1126/science.1181017.〈br /〉〈span class="detail_caption"〉Author address: 〈/span〉Department of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA. patkowsk@udel.edu〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/19965753" target="_blank"〉PubMed〈/a〉
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Computer Science , Medicine , Natural Sciences in General , Physics
    Published by American Association for the Advancement of Science (AAAS)
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  • 3
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    Theory untangles the high-resolution infrared spectrum of the ortho-H2-CO van der Waals complex (2012)
    American Association for the Advancement of Science (AAAS)
    Details
    Publication Date: 2012-06-02
    Description: Rovibrational spectroscopy of molecules boasts extremely high precision, but its usefulness relies on the assignment of spectral features to corresponding quantum mechanical transitions. In the case of ortho-H(2)-CO, a weakly bound complex abundant in the interstellar medium (although not yet observed there), the rather complex spectrum has been unexplained for more than a decade. We assigned this spectrum by comparison with a purely ab initio calculation. For most lines, agreement to within 0.01 centimeter(-1) between experiment and theory was achieved. Our results show that the applicability of rovibrational spectroscopy can be extended with the assistance of high-accuracy quantum mechanical computations.〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Jankowski, Piotr -- McKellar, A R W -- Szalewicz, Krzysztof -- New York, N.Y. -- Science. 2012 Jun 1;336(6085):1147-50. doi: 10.1126/science.1221000.〈br /〉〈span class="detail_caption"〉Author address: 〈/span〉Faculty of Chemistry, Nicolaus Copernicus University, Gagarina 7, 87-100 Torun, Poland. teojan@chem.umk.pl〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/22654055" target="_blank"〉PubMed〈/a〉
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Computer Science , Medicine , Natural Sciences in General , Physics
    Published by American Association for the Advancement of Science (AAAS)
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  • 4
    Electronic Resource
    Electronic Resource
    An accurate calculation of the first-order interaction energy for the helium dimer (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 4779-4784 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The first-order interaction energy between two He atoms is calculated for a range of interatomic distances with a large explicitly correlated basis set reproducing over 99.998% of the correlation energy of the He atom. The interaction energy obtained in basis sets of increasing size converges to within 0.1 μhartree. This accuracy is comparable to accuracy of calculations which use orbital basis sets of spdfgh quality. Our results agree well with values extracted from experiments. We also show that our largest He wave functions behave properly in the outer region of the He atom.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456767
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  • 5
    Electronic Resource
    Electronic Resource
    Random tempering of Gaussian-type geminals. II. Molecular systems (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 3976-3980 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We use random tempering formulas to create a basis set of explicitly correlated Gaussian-type geminals for the calculation of the second-order energy of lithium hydride. Like our earlier calculations on the beryllium atom, this technique matches results obtained by the full optimization of all nonlinear parameters but requires considerably less computational effort.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452951
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  • 6
    Electronic Resource
    Electronic Resource
    Obtaining microhartree accuracy for two-electron systems with random-tempered Gaussian-type geminals (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 4230-4235 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The ground state energies of the helium atom, H2 molecule, and the HeH+ and H+3 molecular ions are calculated, using the variational method and basis sets of explicitly correlated Gaussian-type geminals. These energies are accurate to about 1 μhartree for He and H2 , about 27 μhartrees for HeH+, and an estimated 10 μhartrees for H+3. This accuracy is comparable to that of the Hylleraas-CI method and for diatomics approaches that obtained with explicitly-correlated basis sets in elliptical coordinates.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458755
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  • 7
    Electronic Resource
    Electronic Resource
    Random tempering of Gaussian-type geminals. III. Coupled pair calculations on lithium hydride and beryllium (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 355-359 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We use random tempering formulas and a sorting procedure to produce basis sets of explicitly correlated Gaussian-type geminals for the calculation of the coupled pair energies of the beryllium atom and lithium hydride. These energies show rapid convergence and are comparable to calculations which use a basis set where all nonlinear parameters have been optimized. Our complete coupled pair energies are 92.95 and 82.65 mhartree for Be and LiH, respectively. When combined with literature values for single and triple excitations, our results provide the most accurate ab initio calculated energies to date for Be and LiH.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455476
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  • 8
    Electronic Resource
    Electronic Resource
    Symmetry-adapted perturbation theory calculation of the intra-atomic correlation contribution to the short-range repulsion of helium atoms (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 7441-7447 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The first-order exchange energy in the interaction of two helium atoms is expanded as a double-perturbation series with respect to the Moller–Plesset-type fluctuation potentials for the isolated atoms. The resulting perturbation corrections have been calculated using orbital basis sets of varying size. Results in our largest [7s4p2d1f] basis are compared with an accurate value of the first-order energy computed using Gaussian-type geminals. It is shown that the Moller–Plesset-type expansion for the exchange repulsion energy converges moderately fast and that the major part of the intra-atomic correlation correction to the first-order exchange energy is due to one-particle correlation effects included in the Brueckner orbitals.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458230
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  • 9
    Electronic Resource
    Electronic Resource
    Fusion rates for deuterium in titanium clusters
    Amsterdam : Elsevier
    Physics Letters A 144 (1990), S. 365-370 
    Details
    ISSN: 0375-9601
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Physics
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0375-9601(90)90142-B
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  • 10
    Electronic Resource
    Electronic Resource
    Fusion in flight from the molecular continuum of dtμ
    Amsterdam : Elsevier
    Physics Letters A 189 (1994), S. 307-315 
    Details
    ISSN: 0375-9601
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Physics
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0375-9601(94)90101-5
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