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Ab Initio Potential Energy Surface for NaCl-H₂ with Correct Long-Range Behavior.

Priyanka Pandey¹, Chen Qu², Apurba Nandi^1,3

¹Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia, 30322, United States.

The Journal of Physical Chemistry. A

|January 25, 2024

Summary

We developed a new potential energy surface for sodium chloride-hydrogen (NaCl-H2) interactions. Diffusion Monte Carlo calculations using this surface accurately describe the ground vibrational state, crucial for understanding molecular behavior.

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Area of Science:

Physical Chemistry
Quantum Chemistry
Computational Chemistry

Background:

Accurate potential energy surfaces (PES) are essential for understanding molecular interactions.
Previous models for NaCl-H2 interactions lacked precision, especially at long ranges.
The dipole-quadrupole interaction is a key factor in long-range intermolecular forces.

Purpose of the Study:

To construct a full-dimensional ab initio potential energy surface for the NaCl-H2 system.
To accurately model the very long-range interactions between NaCl and H2.
To perform ground vibrational state calculations using the newly developed PES.

Main Methods:

Ab initio calculations using the coupled cluster singles doubles with perturbative triples (CCSD(T))/aug-cc-pVTZ method.
Precise fitting of a large dataset of calculated energies.
Incorporation of known NaCl dipole and H2 quadrupole moments for long-range accuracy.
Diffusion Monte Carlo (DMC) calculations for the ground vibrational state.

Main Results:

A highly accurate, full-dimensional ab initio PES for NaCl-H2 was generated.
The PES accurately captures the dipole-quadrupole interaction at long internuclear distances.
Diffusion Monte Carlo simulations were successfully performed using the new potential, yielding ground vibrational state properties.

Conclusions:

The new PES provides a reliable description of the NaCl-H2 interaction, particularly at long ranges.
This work advances the computational modeling of alkali halide-diatomic molecule systems.
The accurate PES will enable further studies of collisional and reactive dynamics involving NaCl and H2.