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Rbd anova on statplus12/25/2023 ![]() Wang, Yimin, E-mail: Bowman, Joel M., E-mail: [Department of Chemistry, Cherry L. ![]() These indicate the high fidelity of the new PESs.Įnergy Technology Data Exchange (ETDEWEB) Equilibrium structures, harmonic frequencies, and electronic dissociation energies are also reported and compared to direct ab initio results. The performance of these new fits is examined by direct comparison to additional ab initio energies and dipole moments along various cuts. ![]() Dipole moment surfaces are fits to MP2 data for the ion-ion cases, these are well described in the intermediate- and long-range by the simple point-charge expression. These potentials are switched accurately in the long range to the analytical ion-dipole interactions, to improve computational efficiency. The three ion-H 2 O potentials are permutationally invariant fits to roughly 20 000 coupled cluster CCSD(T) energies (awCVTZ basis for Na + and aVTZ basis for Cl − and F − ), over a large range of distances and H 2 O intramolecular configurations. The long-range behavior of the NaCl and NaF potentials is shown to go, as expected, accurately to the point-charge Coulomb interaction. In addition, non-linear least square fits using the Born-Mayer-Huggins potential are presented, providing accurate parameters based strictly on the current ab initio energies. These are obtained using spline fits to CCSD(T)/aug-cc-pV5Z energies. The NaCl and NaF potentials are diabatic ones that dissociate to ions. We report full-dimensional, ab initio-based potentials and dipole moment surfaces for NaCl, NaF, Na + H 2 O, F − H 2 O, and Cl − H 2 O. Apparatus for making these measurements is described and data for NaCl and NaF are presentedįive ab initio potential energy and dipole moment surfaces for hydrated NaCl and NaF. Shock-wave data are used to obtain other elastic moduli and velocities of shear and longitudinal waves. When done, this allows the direct determination of Poisson's ratio for each pressure. Using third-order elasticity theory a correction for a probable superimposed uniaxial stress component may be made. This velocity ratio is independent of sample length. The dimensionless ratio of these transit times yields directly the ratio of the longitudinal to shear velocity. Transit times of longitudinal and transverse ultrasonic waves were measured simultaneously in NaCl and NaF as a function of ''quasihydrostatic'' pressure to 9 GPa. International Nuclear Information System (INIS) anova_lm ( moore_lm, typ = 2 ) # Type 2 ANOVA DataFrame In : print ( table ) sum_sq df F PR(>F) C(fcategory, Sum) 11.614700 2.0 0.276958 0.759564 C(partner_status, Sum) 212.213778 1.0 10.120692 0.002874 C(fcategory, Sum):C(partner_status, Sum) 175.488928 2.0 4.184623 0.022572 Residual 817.763961 39.0 NaN NaNĪ more detailed example for anova_lm can be found here:Īnova table for one or more fitted linear models.Ultrasonic measurements at elevated pressures (9 GPa) to determine Poisson's ratio and other elastic moduli of NaCl and NaF : In : moore_lm = ols ( 'conformity ~ C(fcategory, Sum)*C(partner_status, Sum)'. rename ( columns = ) # make name pythonic. In : import statsmodels.api as sm In : from import ols In : moore = sm.
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