Ab Initio Modeling of Intermolecular Potential Energy Surfaces
Summary
Ab initio modelling of intermolecular potential energy surfaces (PESs) employs first-principles quantum chemistry to map the energy landscape that governs interactions between molecules. High-level electronic structure methods, typically based on coupled cluster theory with single, double and perturbative triple excitations, are used to compute interaction energies for a grid of molecular geometries. These raw data points are then fitted to analytic or machine-learning functions that respect molecular symmetries and long-range dispersion. The resulting global surfaces enable precise prediction of spectroscopic constants, collision cross sections, virial coefficients and condensed-phase properties. Recent advances in automated grid generation, permutationally invariant polynomial fitting and neural network potentials have improved accuracy and efficiency. Applications span from atmospheric chemistry and astrochemistry—where accurate virial coefficients and collision rates are essential—to materials design and biochemical recognition, underlining the global significance of reliable ab initio PESs.
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Ab Initio Modeling of Intermolecular Potential Energy Surfaces publication trend
The graph below shows the total number of articles in ab initio modeling of intermolecular potential energy surfaces across all publications each year (not limited to Nature Index journals).
Technical terms
Ab initio: A quantum-chemical approach that computes molecular properties directly from electronic Schrödinger equations without empirical parameters.
Potential energy surface (PES): A multidimensional function representing the energy of a system as a function of nuclear coordinates.
Coupled cluster theory: A high-accuracy electronic structure method that accounts for electron correlation by systematic excitation operators.
Second virial coefficient: A thermodynamic parameter that quantifies pairwise intermolecular interactions in a dilute gas.
Rovibrational transition: A combined rotational and vibrational change in a molecule induced by collisional or spectroscopic processes.
Monte Carlo sampling: A statistical technique that uses random sampling to evaluate integrals or averages, often applied in molecular simulations.
Permutationally invariant polynomial: An analytic fit that enforces symmetry under exchange of identical atoms in the construction of PESs.
References
- Cross Second Virial Coefficient of the H2O–CO System from a New Ab Initio Pair Potential. International Journal of Thermophysics (2022).
- Cross Second Virial Coefficients of the H2O–H2 and H2S–H2 Systems from First-Principles. Journal of Chemical & Engineering Data (2023).
- State-to-state rovibrational transition rates for CO2 in the bend mode in collisions with He atoms. The Journal of Chemical Physics (2023).
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