Accurate Isomerization Enthalpy and Investigation of the Errors in Density Functional Theory for Dihydroazulene/Vinylheptafulvene Photochromism Using Diffusion Monte Carlo

We investigate the isomerization enthalpy of the dihydroazulene/vinylheptafulvene (DHA/VHF) molecular photoswitch system derivatives using electronic structure calculation methods including density functional theory (DFT), quantum Monte Carlo (QMC), and coupled cluster (CCSD­(T)). Recent efforts hav...

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Veröffentlicht in:	Journal of physical chemistry. C 2017-12, Vol.121 (48), p.26677-26685
Hauptverfasser:	Saritas, Kayahan, Grossman, Jeffrey C
Format:	Artikel
Sprache:	eng
Schlagworte:	INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Online-Zugang:	Volltext
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