Related Experiment Video
Updated: May 18, 2026

High Resolution Phonon-assisted Quasi-resonance Fluorescence Spectroscopy
Published on: June 28, 2016
Spectroscopy of H3+ based on a new high-accuracy global potential energy surface
Oleg L Polyansky1, Alexander Alijah, Nikolai F Zobov
1Institute of Applied Physics, Russian Academy of Sciences, Ulyanov Street 46, Nizhny Novgorod 603950, Russia. oleg@theory.phys.ucl.ac.uk
Abstract:
The molecular ion H(3)(+) is the simplest polyatomic and poly-electronic molecular system, and its spectrum constitutes an important benchmark for which precise answers can be obtained ab initio from the equations of quantum mechanics. Significant progress in the computation of the ro-vibrational spectrum of H(3)(+) is discussed. A new, global potential energy surface (PES) based on ab initio points computed with an average accuracy of 0.01 cm(-1) relative to the non-relativistic limit has recently been constructed. An analytical representation of these points is provided, exhibiting a standard deviation of 0.097 cm(-1). Problems with earlier fits are discussed. The new PES is used for the computation of transition frequencies. Recently measured lines at visible wavelengths combined with previously determined infrared ro-vibrational data show that an accuracy of the order of 0.1 cm(-1) is achieved by these computations. In order to achieve this degree of accuracy, relativistic, adiabatic and non-adiabatic effects must be properly accounted for. The accuracy of these calculations facilitates the reassignment of some measured lines, further reducing the standard deviation between experiment and theory.
More Related Videos
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
10:24Defining Hsp33's Redox-regulated Chaperone Activity and Mapping Conformational Changes on Hsp33 Using Hydrogen-deuterium Exchange Mass Spectrometry
Published on: June 7, 2018
Related Concept Videos
UV–Vis Spectroscopy: Molecular Electronic Transitions
Molecular Spectroscopy: Absorption and Emission
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration
According to Hooke's law, the vibrational frequency is directly proportional to the...
¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)
High-Resolution Mass Spectrometry (HRMS)
IR Spectrum Peak Broadening: Hydrogen Bonding
However, the extent of hydrogen bonding influences the observed stretching frequency and band broadening. Intermolecular or intramolecular hydrogen bonding...