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Electric dipole moment and energy in H2–H2 and H2–H collisions
The Journal of Chemical Physics, 1973The dipole moment and its derivative with respect to H2 internuclear distance were calculated for H2–H2 and H2–H collisions in the adiabatic approximation. A full configuration-interaction model with a minimum basis set of Slater orbitals was assumed in each case.
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Vibrational dependence of the H2–H2 C6 dispersion coefficients
The Journal of Chemical Physics, 2005We use the sum-over-states formalism to compute the imaginary-frequency dipole polarizabilities for H2, as a function of the H–H bond length, at the full configuration interaction level of theory using atom-centered d-aug-cc-pVQZ basis sets. From these polarizabilities, we obtain isotropic and anisotropic C6 dispersion coefficients for a pair of H2 ...
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Numerical Calculation of H2+ and H2 Wavefunctions
The Journal of Chemical Physics, 1964A numerical method of calculation, involving Gauss quadratures in four dimensions, is proposed for diatomic molecule calculations. It is applied to a linear variation function for H2+ and to James—Coolidge-type correlated functions for H2 with up to 15 basis functions.
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H2-DeNOx-Katalysator für H2-Verbrennungsmotoren
MTZ - Motortechnische Zeitschrift, 2020Daniel Thomas Koch +3 more
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H2-deNOx Catalyst for H2 Combustion Engines
MTZ worldwide, 2020Daniel Thomas Koch +3 more
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Theoretical Study of the Ionization of the H2S-H2S, PH3-H2S, and ClH-H2S Hydrogen Bonded Molecules
Journal of the American Chemical Society, 1995Mariona Sodupe +2 more
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