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Journal of Chemical Education

The H2 + Cl2 explosion as a chemical analogue of the photoelectric effect: A true quantum mechanical demonstration

Kerro Knox

Published Oct 1, 1990• 0 citations
Publisher

Abstract

The photochemical hydrogen-chlorine reaction affords a good example of the quantum aspect of light and its interaction with matter.
DOI
10.1021/ed067p897

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The electronic energies of molecules have been successfully evaluated on quantum computers. However, more attention is paid to the dynamics simulation of molecules in practical applications. Based on the variational quantum eigensolver (VQE) algorithm, Fedorov et al. proposed a correlated sampling (CS) method and demonstrated the vibrational dynamics of H2 molecules [J. Chem. Phys. 154, 164103 (2021)]. In this study, we have developed a quantum approach by extending the CS method based on the VQE algorithm (labeled eCS-VQE) for simulating chemical reaction dynamics. First, the CS method is extended to the three-dimensional cases for calculation of first-order energy gradients, and then, it is further generalized to calculate the second-order gradients of energies. By calculating atomic forces and vibrational frequencies for H2, LiH, H+ + H2, and Cl- + CH3Cl systems, we have seen that the approach has achieved the CCSD level of accuracy. Thus, we have simulated dynamics processes for two typical chemical reactions, hydrogen exchange and chlorine substitution, and obtained high-precision reaction dynamics trajectories consistent with the classical methods. Our eCS-VQE approach, as measurement expectations and ground-state wave functions can be reused, is less demanding in quantum computing resources and is, therefore, a feasible means for the dynamics simulation of chemical reactions on the current noisy intermediate-scale quantum-era quantum devices.
It is shown that van der Waals interaction potential plays a crucial role in chemical reactions at low temperatures. By taking the Cl+HD reaction as an illustrative example, we demonstrate that quasibound states of the van der Waals potential preferentially undergo chemical reaction rather than vibrational predissociation. Prereaction occurs even when the wave functions of the quasibound states peak far out into the entrance channel, outside the region of the van der Waals well. It is found that chemical reaction dominates over nonreactive vibrational quenching in collisions of vibrationally excited HD molecules with ground state chlorine atoms at ultracold temperatures.
It is shown that the quantum mechanics is capable of describing processes which have all the aspects of certain chemical reactions. It turns out that a system may change from one configuration to another when a quantum level of the one configuration has the same energy as a quantum level of the other. Among such reactions mention is made and some discussion given of the large classes of molecular rearrangements, and decompositions, including radioactive disintegration. The dependence on pressure and temperature is slightly discussed and it is indicated that the present theory quite explains the necessity of the old "activation hypothesis" of Arrhenius. The old notions should, however, be modified to take into account that it is not sufficient to have at least the "activation energy" but the molecule must be in a particular state to react. Moreover when there are several "activated" states the rate of reaction from different ones may be very different indeed. Insight is gained into the nature of certain types of catalytic action including special wall catalyses. Some features of photochemical reactions are made clear by the theory.