Quantum Monte Carlo study of the singlet-triplet transition in ethylene

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A theoretical study is reported of the transition between the ground state ({sup 1}A{sub g}) and the lowest triplet state (1{sup 3}B{sub 1u}) of ethylene based on the diffusion Monte Carlo (DMC) variant of the quantum Monte Carlo method. Using DMC trial functions constructed from Hartree-Fock, complete active space self-consistent field and multi-configuration self-consistent field wave functions, we have computed the atomization energy and the heat of formation of both states, and adiabatic and vertical energy differences between these states using both all-electron and effective core potential DMC. The ground state atomization energy and heat of formation are found to ... continued below

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El Akramine, Ouafae; Kollias, Alexander C. & Lester, William A., Jr. January 23, 2003.

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A theoretical study is reported of the transition between the ground state ({sup 1}A{sub g}) and the lowest triplet state (1{sup 3}B{sub 1u}) of ethylene based on the diffusion Monte Carlo (DMC) variant of the quantum Monte Carlo method. Using DMC trial functions constructed from Hartree-Fock, complete active space self-consistent field and multi-configuration self-consistent field wave functions, we have computed the atomization energy and the heat of formation of both states, and adiabatic and vertical energy differences between these states using both all-electron and effective core potential DMC. 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 DMC 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.

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  • Journal Name: American Institute of Physics; Journal Volume: 119; Journal Issue: 3; Other Information: Journal Publication Date: 07/15/2003

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  • Report No.: LBNL--52565
  • Grant Number: AC03-76SF00098
  • Office of Scientific & Technical Information Report Number: 815366
  • Archival Resource Key: ark:/67531/metadc737244

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  • January 23, 2003

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  • Oct. 18, 2015, 6:40 p.m.

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  • April 4, 2016, 2:12 p.m.

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El Akramine, Ouafae; Kollias, Alexander C. & Lester, William A., Jr. Quantum Monte Carlo study of the singlet-triplet transition in ethylene, article, January 23, 2003; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc737244/: accessed September 23, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.