Related Experiment Video
Updated: Jul 20, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
An accurate ab initio potential energy surface and calculated spectroscopic constants for BeH2, BeD2, and BeHD
1Guelph-Waterloo Centre for Graduate Work in Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada.
Abstract:
A three-dimensional potential energy surface for the ground electronic state of BeH(2) has been determined by three-dimensional spline interpolation over 6864 symmetry-unique ab initio points calculated at the icMRCI/aug-cc-pV5Z level and corrected for core-electron correlation computed at the MR-ACPF/cc-pCV5Z level. Calculated spectroscopic constants of BeH(2) and BeD(2) are in excellent agreement with recent experimental results: for 11 bands of BeH(2) and 5 bands of BeD(2) the root mean square (rms) band origin discrepancies were only 0.15(+/-0.09) and 0.46(+/-0.19) cm(-1), respectively, and the rms relative discrepancies in the inertial rotational constants (B([v])) were only 0.028% and 0.023%, respectively. Spectral constants for BeHD were predicted using the same potential surface. The effect of different interpolation methods on predicted potential function values and on the calculated level energies and spectroscopic constants has been examined.
More Related Videos
12:11Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
Related Concept Videos
π Molecular Orbitals of 1,3-Butadiene
The simplest conjugated diene is 1,3-butadiene: a four-carbon system where each carbon is sp2-hybridized and has an unhybridized p orbital that contains an unpaired electron. According to molecular orbital theory, atomic orbitals combine to form molecular orbitals such that the number...
Hybridization of Atomic Orbitals I
Adsorption Isotherms II
The Energies of Atomic Orbitals
Molecular Orbital Theory II
Structure of Benzene: Molecular Orbital Model