Computational studies on ethylene addition to nickel bis(dithiolene).
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2012 Jan 12;116(1):476-82. doi: 10.1021/jp205971b. Epub
2011 Dec 12.Computational studies on ethylene addition to nickel bis(dithiolene).1, , , , .1Department of Chemistry, Texas A&M University, College Station, Texas, USA.AbstractThe density functionals B3LYP, B3PW91, BMK, HSE06, LC-ωPBE, M05, M06, O3LYP, TPSS, ω-B97X, and ω-B97XD are used to optimize key transition states and intermediates for ethylene addition to Ni(edt)(2) (edt = S(2)C(2)H(2)). The efficacy of the basis sets 6-31G**, 6-31++G**, cc-pVDZ, aug-cc-pVDZ, cc-pVTZ, and aug-cc-pVTZ is also examined. The geometric parameters optimized with different basis sets and density functionals are similar and agree well with experimental values. The ω-B97XD functional gives relative energies closest to those from CCSD, while M06 and HSE06 yield results close to those from CCSD(T). CASSCF and CASSCF-PT2 calculation results are also given. Variation of the relative energies from different density functionals appears to arise, in part, from the multireference character of this system, as confirmed by the T1 diagnostic and CASSCF calculations.PMID:
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High Fill-Out, Extreme Mass Ratio Overcontact Binary Systems. X. The new
discovered binary XY Leonis Minoris
Abstract: The new discovered short-period close binary star, XY LMi, was monitored
photometrically since 2006. It is shown that the light curves are typical
EW-type and show complete eclipses with an eclipse duration of about 80
minutes. By analyzing the complete B, V, R, and I light curves with the 2003
version of the W-D code, photometric solutions were determined. It is
discovered that XY LMi is a high fill-out, extreme mass ratio overcontact
binary system with a mass ratio of q=0.148 and a fill-out factor of f=74.1%,
suggesting that it is on the late evolutionary stage of late-type tidal-locked
binary stars. As observed in other overcontact binary stars, evidence for the
presence of two dark spots on both components are given. Based on our 19
epoches of eclipse times, it is found that the orbital period of the
overcontact binary is decreasing continuously at a rate of
dP/dt=-1.67\times10^{-7}\,days/year, which may be caused by the mass transfer
from the primary to the secondary or/and angular momentum loss via magnetic
stellar wind. The decrease of the orbital period may result in the increase of
the fill-out, and finally, it will evolve into a single rapid-rotation star
when the fluid surface reaching the outer critical Roche Lobe.
Solar and Stellar Astrophysics (astro-ph.SR)
[astro-ph.SR]
[astro-ph.SR] for this version)
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Discrete variable representations of complicated kinetic energy operators
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J. Chem. Phys. 101, 1343 (Fri Jul 15 00:00:00 UTC 1994);
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Probably the most important advantage of the discrete variable representation (DVR) is its simplicity. The DVR potential energy matrix is constructed directly from the potential function without evaluating integrals. For simple kinetic energy operators the DVR kinetic energy matrix is determined from transformation matrices and exact matrix representations of one-dimensional kinetic energy operators in the original delocalized polynomial basis set. For complicated kinetic energy operators, for which matrix elements of terms or factors with derivatives must be calculated numerically, defining a DVR is harder. A DVR may be defined from a finite basis representation (FBR) where matrix elements of terms or factors in the kinetic energy operator are computed by quadrature but implicating quadrature undermines the simplicity and convenience of the DVR. One may bypass quadrature by replacing the matrix representation of each kinetic energy operator term with a product of matrix representations. This product approximation may spoil the Hermiticity of the Hamiltonian matrix. In this paper we discuss the use of the product approximation to obtain DVRs of complicated, general kinetic energy operators and devise a product scheme which always yields an Hermitian DVR matrix. We test our ideas on several one-dimensional model Hamiltonians and apply them to the Pekeris coordinate Hamiltonian to compute vibrational energy levels of H 3 +. The Pekeris coordinate Hamiltonian seems to be efficient for H 3 +. We use Jacobi polynomialbasis sets and derive exact matrix elements for (d/dx) G(x)(d/dx) , r(x)(d/dx), r(x), and (1-x)λ e -xt
with G(x) and r(x) rational functions. We discuss the utility of several Jacobi DVRs and introduce an improved FBR for general kinetic energy operators with more quadrature points than basis functions. We also calculate Euclidean norms of matrices to evaluate the accuracy of DVRs and FBRs.
Received Wed Jan 26 00:00:00 UTC 1994
Accepted Mon Mar 14 00:00:00 UTC 1994
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Discrete variable representations of complicated kinetic energy operators
J. Chem. Phys. 101, 1343 (Fri Jul 15 00:00:00 UTC 1994);
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Scitation: Discrete variable representations of complicated kinetic energy operators
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FAKTOR YANG BERHUBUNGAN DENGAN KEJADIAN KATARAK DI BALAI KESEHATAN MATA MASYARAKAT MAKASSAR (BKMM) TAHUN 2010
Rasyid, Rijal; Nawi, Rasdi; Abdullah, A.Zulkifli
Penyakit katarak merupakan penyebab utama kebutaan di dunia, khususnya negara berkembang seperti Indonesia.Penelitian ini bertujuan untuk memperoleh informasi tentang Faktor Yang Berhubungan Dengan Kejadian Katarak Di Balai Kesehatan Mata Masyarakat Makassar Tahun 2010. Jenis penelitian yang digunakan adalah Observasional dengan pendekatan ” Cross Sectional Study. Analisis hasil penelitian dengan menggunakan Chi Square. Populasi dalam penelitian ini adalah pasien rawat jalan yang menderita penyakit mata yang melakukan pemeriksaan dan operasi mata, sehingga dari hasil perhitungan dengan menggunakan Simple Random Sampling didapatkan sampel sebanyak 249 orang.Hasil Penelitian ini menunjukkan bahwa ada hubungan yang bermakna antara usia pasien (p= 0,000 & p = 0,05), kejadian traumatik (p= 0,025 & p = 0,05) dan
kelainan metabolik atau Kejadian Diabetes Mellitus (p= 0,012 & p = 0,05),Akan tetapi untuk variabel jenis kelamin menunjukkan hasil yang tidak bermakna dimana hasil uji statistik menunjukkan bahwa p = 0,221 & p = 0,05. Dari penelitian ini dapat disimpulkan bahwa usia pasien,traumatik dan kejadian Diabetes Mellitus menjadi faktor risiko terhadap kejadian katarak, sedangkan jenis kelamin tidak turut berperan terhadap kejadian katarak.
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