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The hydrogen atom in the hydrogen molecule
International Journal of Quantum Chemistry, 2009Accurate two-electron wavefunctions which are localized in the sense that they are least distorted from a product of hydrogen atom wave functions, have been calculated for the X, 1∑+ and the b3∑+ states of H2 at nuclear separations of 1.0 to 4.0 bohrs. The calculations were done in the full configuration interaction approximation.
Meredith M. Clayton, William H. Adams
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Reactions of Hydrogen Atom with Hydrogen Peroxide
The Journal of Physical Chemistry A, 2007Rate coefficients are calculated using canonical variational transition state theory with multidimensional tunneling (CVT/SCT) for the reactions H + H2O2 --> H2O + OH (1a) and H + H2O2 --> HO2 + H2 (1b). Reaction barrier heights are determined using two theoretical approaches: (i) comparison of parametrized rate coefficient calculations employing CVT ...
Donald G. Truhlar +4 more
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2013
Contents The structure of hydrogenic atoms 150 The separation of variables 151 Brief illustration 17.1: The angular part of the hydrogenic wavefunction 153 The radial solutions 153 The atomic orbitals and their energies 155 The ...
Peter Atkins +2 more
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Contents The structure of hydrogenic atoms 150 The separation of variables 151 Brief illustration 17.1: The angular part of the hydrogenic wavefunction 153 The radial solutions 153 The atomic orbitals and their energies 155 The ...
Peter Atkins +2 more
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2018
In a history of quantum mechanics, it was first successfully applied to the motion of an electron in a hydrogen atom along with a harmonic oscillator. Unlike the case of a one-dimensional harmonic oscillator we dealt with in Chap. 2 however, with a hydrogen atom we have to consider three-dimensional motion of an electron. Accordingly, it takes somewhat
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In a history of quantum mechanics, it was first successfully applied to the motion of an electron in a hydrogen atom along with a harmonic oscillator. Unlike the case of a one-dimensional harmonic oscillator we dealt with in Chap. 2 however, with a hydrogen atom we have to consider three-dimensional motion of an electron. Accordingly, it takes somewhat
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Angewandte Chemie, 2018
Two Pt single-atom catalysts (SACs) of Pt-GDY1 and Pt-GDY2 were prepared on graphdiyne (GDY)supports. The isolated Pt atoms are dispersed on GDY through the coordination interactions between Pt atoms and alkynyl C atoms in GDY, with the formation of five-
Xue‐Peng Yin +6 more
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Two Pt single-atom catalysts (SACs) of Pt-GDY1 and Pt-GDY2 were prepared on graphdiyne (GDY)supports. The isolated Pt atoms are dispersed on GDY through the coordination interactions between Pt atoms and alkynyl C atoms in GDY, with the formation of five-
Xue‐Peng Yin +6 more
semanticscholar +1 more source
Radical Cyclization of Alkene-Tethered Ketones Initiated by Hydrogen-Atom Transfer.
Angewandte Chemie, 2018An unprecedented C-C coupling reaction between alkenes and ketones by hydrogen-atom transfer, using Fe(acac)3 and PhSiH3 in EtOH, is described. This mild protocol features high site selectivity and allows the construction of sterically congested ...
Mar Saladrigas +4 more
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Hyperpolarizability of the hydrogen atom
Physical Review A, 1987The frequency dependence of the hyperpolarizability (\ensuremath{\gamma}) of the nonrelativistic hydrogen atom is calculated for a range of third-order nonlinear optical processes using an expansion in Sturmian functions. It is shown that the quantitative relations between the various nonlinear optical processes are made much clearer when \ensuremath ...
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Angewandte Chemie, 2017
Although there has been significant progress in the development of transition-metal-catalyzed hydrosilylations of alkenes over the past several decades, metal-free hydrosilylation is still rare and highly desirable. Herein, we report a convenient visible-
R. Zhou +5 more
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Although there has been significant progress in the development of transition-metal-catalyzed hydrosilylations of alkenes over the past several decades, metal-free hydrosilylation is still rare and highly desirable. Herein, we report a convenient visible-
R. Zhou +5 more
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2012
Some of the problems that were the center of discussions during the long genesis of the quantum theory were the atomic structure and the radiated spectral lines, in particular the emission lines of Hydrogen. A convincing explanation of this problem had to wait to the advent of the quantum theory.
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Some of the problems that were the center of discussions during the long genesis of the quantum theory were the atomic structure and the radiated spectral lines, in particular the emission lines of Hydrogen. A convincing explanation of this problem had to wait to the advent of the quantum theory.
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