Quantum Chemistry of Molecular Spectroscopy
Summary
Quantum chemistry underpins molecular spectroscopy by providing first-principles descriptions of electronic, vibrational and rotational states. Central to this endeavour are potential energy surfaces that govern nuclear motion and transition dipole moments that determine absorption and emission intensities. Advanced treatments incorporate non-adiabatic coupling, spin–orbit interactions and multireference correlation effects to refine spectroscopic constants, lifetimes and cross sections. These computational insights bridge laboratory measurements, atmospheric monitoring and astrochemical modelling, enabling characterisation of phenomena such as photodissociation, radiative association and forbidden transitions. By predicting detailed rovibronic spectra across a broad spectral range, quantum chemistry informs studies of Earth’s atmosphere, exoplanetary environments, plasma diagnostics and material design.
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Quantum Chemistry of Molecular Spectroscopy publication trend
The graph below shows the total number of articles in quantum chemistry of molecular spectroscopy across all publications each year (not limited to Nature Index journals).
Technical terms
Potential Energy Surface: A multidimensional surface representing the energy of a molecule as a function of its nuclear coordinates.
Transition Dipole Moment: A vector quantity that determines the probability of an electronic transition between two states under electromagnetic radiation.
Rovibronic: Relating to the combined rotational, vibrational and electronic motions of a molecule.
Non-adiabatic Coupling: Interaction between electronic states arising when the Born–Oppenheimer approximation is not strictly valid.
Diabatic Representation: A description of electronic states in which couplings at avoided crossings are included in the potential energy operator rather than the kinetic energy operator.
Photodissociation Cross Section: A measure of the probability that a photon will induce molecular bond cleavage as a function of wavelength.
Line List: A catalogue of spectroscopic transition frequencies and intensities for a given molecule, used in atmospheric and astrochemical modelling.
References
- A Theoretical Study of Temperature-dependent Photodissociation Cross Sections and Rates for O2. The Astrophysical Journal Supplement Series (2023).
- An ab initio study of the rovibronic spectrum of sulphur monoxide (SO): diabatic vs. adiabatic representation. Physical Chemistry Chemical Physics (2022).
- A HITRAN-formatted UV line list of S2-containing transitions involving X3 Σg-, B3 Σu-, and B″ 3 Πu electronic states. Monthly Notices of the Royal Astronomical Society (2024).
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