Quantum Monte Carlo study of singlet–triplet transition in ethylene
10.1063/1.1579466
Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
Abstract

A theoretical study is reported of the transition between the ground state (1Ag) and the lowest triplet state (1 3B1u) of ethylene based on the diffusion Monte Carlo (DMC) variant of the quantum Monte Carlo method. Using DMC trial functions constructed from Hartree–Fock calculations, complete active-space self-consistent field and multiconfiguration self-consistent field wave functions, we have computed the atomization energy and heat of formation of both states and the adiabatic and vertical energy differences between these states using both all-electron and effective core potential DMC methods. The ground-state atomization energy and heat of formation are found to agree with experiment to within the error bounds of the computation and experiment. Predictions by the DMC method of the triplet-state atomization energy and heat of formation are presented. The adiabatic singlet–triplet energy difference is found to differ by 5 kcal/mol from the value obtained in a recent photodissociation experiment.

Bibliography

El Akramine, O., Kollias, A. C., & Lester, W. A. (2003). Quantum Monte Carlo study of singlet–triplet transition in ethylene. The Journal of Chemical Physics, 119(3), 1483–1488.

Authors 3
  1. O. El Akramine (first)
  2. A. C. Kollias (additional)
  3. W. A. Lester (additional)
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Dates
Type When
Created 22 years, 2 months ago (July 3, 2003, 6:24 p.m.)
Deposited 1 year, 6 months ago (Feb. 10, 2024, 10:38 a.m.)
Indexed 1 year, 6 months ago (Feb. 11, 2024, 5:22 a.m.)
Issued 22 years, 1 month ago (July 15, 2003)
Published 22 years, 1 month ago (July 15, 2003)
Published Print 22 years, 1 month ago (July 15, 2003)
Funders 0

None

@article{El_Akramine_2003, title={Quantum Monte Carlo study of singlet–triplet transition in ethylene}, volume={119}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1579466}, DOI={10.1063/1.1579466}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={El Akramine, O. and Kollias, A. C. and Lester, W. A.}, year={2003}, month=jul, pages={1483–1488} }