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Coldwell JB Felton CE Harding LP Moon R Pope SJ Rice CR 《Chemical communications (Cambridge, England)》2006,(48):5048-5050
The complex [NdL](III) is based upon a crown ether-appended ditopic cryptate ligand and demonstrates a near-infrared fluorescence response to Ba(II). 相似文献
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Using variational Monte Carlo and a simple explicitly correlated wave function, we have computed 18 molecular properties of the hydrogen molecule (X1∑) at 24 internuclear distances. These properties have been combined with rapidly convergent rovibrational wave functions to produce rovibrationally averaged properties for several of the lowest rotational and vibrational levels of this system. Our results are in very good agreement with previous values found in the literature. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006 相似文献
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The original article to which this Erratum refers was published in International Journal of Quantum Chemistry (2004) 100(6)851–857 相似文献
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Abbott B Abbott R Adhikari R Agresti J Ajith P Allen B Allen J Amin R Anderson SB Anderson WG Araya M Armandula H Ashley M Aulbert C Babak S Balasubramanian R Ballmer S Barish BC Barker C Barker D Barton MA Bayer K Belczynski K Betzwieser J Bhawal B Bilenko IA Billingsley G Black E Blackburn K Blackburn L Bland B Bogue L Bork R Bose S Brady PR Braginsky VB Brau JE Brown DA Buonanno A Busby D Butler WE Cadonati L Cagnoli G Camp JB Cannizzo J Cannon K Cardenas L Carter K Casey MM Charlton P 《Physical review letters》2005,95(22):221101
The Laser Interferometer Gravitational-Wave Observatory has performed a third science run with much improved sensitivities of all three interferometers. We present an analysis of approximately 200 hours of data acquired during this run, used to search for a stochastic background of gravitational radiation. We place upper bounds on the energy density stored as gravitational radiation for three different spectral power laws. For the flat spectrum, our limit of omega0 < 8.4 x 10(-4) in the 69-156 Hz band is approximately 10(5) times lower than the previous result in this frequency range. 相似文献
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Using variational Monte Carlo and highly accurate trial wave functions optimized by Filippi and Umrigar, we calculate a number of molecular properties for the ground state of Li2, Be2, B2, C2, N2, O2, and F2. This is the first time that many of these properties have been computed. 相似文献
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Using variational Monte Carlo techniques, we have computed several of the lowest rotational–vibrational energies of all the hydrogen molecule isotopomers (H2, HD, HT, D2, DT, and T2). These calculations do not require the excited states to be explicitly orthogonalized. We have examined both the usual Gaussian wave function form as well as a rapidly convergent Padé form. The high‐quality potential energy surfaces used in these calculations are taken from our earlier work and include the Born–Oppenheimer energy, the diagonal correction to the Born–Oppenheimer approximation, and the lowest‐order relativistic corrections at 24 internuclear points. Our energies are in good agreement with those determined by other methods. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006 相似文献
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Variance minimization and Monte Carlo integration are used to evaluate the energy bands of an electron in the presence of a periodic array of one‐dimensional square wells separated by finite‐width barriers. Our results for the ground state, as well as the first and second excited states, are in excellent agreement with the exact analytic results for this model system. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001 相似文献
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We computed lower bounds for some ground and excited states of the helium atom using variational Monte Carlo and the Weinstein, Temple, and Stevenson formulas. For these systems, the Temple and Stevenson bounds are approximately the same and have similar standard deviations. The Weinstein bounds are much further from the actual energies and have much larger standard deviations. We also investigated the reliability of these lower bound formulas when nonorthogonal wave functions are used. The Temple formula has been shown to produce an accurate lower bound even under such circumstances, while the Weinstein and Stevenson formulas are shown to yield incorrect results. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002 相似文献