Abstract
For two external spherical tips with equal positive charges, the ground state of a hydrogen molecule is variationally determined within the quantum Monte Carlo scheme. For finiteness, the system is enclosed in a spherical container with randomly reflecting unstructured walls. The 12-dimensional system of two protons and two electrons is investigated ab initio without any adiabatic restrictions. We focus on the hydrogen center of mass (COM) distribution in continuation of previous work on ground state and vibration modes at a COM that was fixed in space. Our general purpose is to control the molecule’s position and orientation by external means, such as by two charged tips. To this end, knowledge is needed in order to find specific COM regions with a desired molecular orientation in the container at significant probability density of the molecule.
Highlights
There is continuous interest in the hydrogen molecule and in its technical applications in the nanoscale and subnanoscale domains
We focus on the hydrogen center of mass (COM) distribution in continuation of previous work on ground state and vibration modes at a COM that was fixed in space
The center of mass probability distribution of an H2 molecule shows a strong anisotropy in decaying from its peak around the center to the limiting walls
Summary
There is continuous interest in the hydrogen molecule and in its technical applications in the nanoscale and subnanoscale domains. We address experiments such as investigating the vibrational energies of hydrogen bridging two tunneling tips or measuring the hydrogen-induced forces when trapped in tunneling nanocavities as well as calculations on the stability of molecular configurations involving a hydrogen molecule as a mediating glue.. We address experiments such as investigating the vibrational energies of hydrogen bridging two tunneling tips or measuring the hydrogen-induced forces when trapped in tunneling nanocavities as well as calculations on the stability of molecular configurations involving a hydrogen molecule as a mediating glue.14 Those findings ask for the investigation of simple systems that might lead to a basic understanding of more complicated situations. We will avoid all adiabatic approximations for the nuclear COM degrees of freedom, even though they are used in the vast majority of calculations Fundamental work on this molecule ranges from highprecision calculations to high-precision measurement as, e.g., highly accurate vibrational determinations..
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