Nonadiabatic localization of H2 in the field of two external positive tip charges

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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.
Funding Information
  • Basque Departamento de Educacion, Universidades e Investigacion (Grant No. IT1246-19)
  • Ministerio de Ciencia e Innovación (Grant No. PID2019-107396GB-I00/AEI/10.13039/501100011033)
  • Collaborative Research Fund of the Research Grants Council of Hong Kong (Grant No. C2014-15G)

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