Related Experiment Video
Updated: Aug 17, 2026

Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis
Published on: March 29, 2016
Non-Born-Oppenheimer molecular structure and one-particle densities for H2D+
Mauricio Cafiero1, Ludwik Adamowicz
1Department of Chemistry, University of Arizona, Tucson, Arizona 85721, USA.
Abstract:
We show that the nonadiabatic (non-Born-Oppenheimer) ground state of a three-nuclei system can be effectively calculated with the use of an explicitly correlated Gaussian basis set with floating centers. Sample calculations performed for the H2D+ system with various basis set sizes show good convergence with respect to both the total energy and the expectation values of the internuclear distances (molecular geometry), the distances between the nuclei and the electrons, and between the electrons. We also provide a derivation of the formulas for one-particle density calculations and some density plots showing the spatial distribution of the H2D+ nuclear and electronic densities.
More Related Videos
10:10Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures
Published on: December 1, 2020
08:40Millisecond Hydrogen/Deuterium-Exchange Mass Spectrometry for the Study of Alpha-Synuclein Structural Dynamics Under Physiological Conditions
Published on: June 23, 2022
Related Concept Videos
Molecular Orbital Theory II
High-Resolution Mass Spectrometry (HRMS)
Atomic Orbitals
The Aufbau Principle and Hund's Rule
The Pauli Exclusion Principle
Subatomic Particles