Posted on July 17, 2017, in Humor, Theoretical Chemistry and tagged Chemistry, Humor, Random thoughts, Theoretical Chemistry. Bookmark the permalink. 6 Comments.
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Joaquin Barroso Flores is a member of Chemistry on Mendeley.
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I want to compute La-Sr-Co-O cubic structure system using Gaussian09W and want to optimized the stru
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Hola Dr. Barroso. Quería hacerle una consulta sobre el uso de los NBO. Permitiría diferenciar cuáles
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I am trying to calculate absorption spectra for the excited state but I got an error 1. segmentation
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How can I calculate cavitation energy?
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I solved the issue changing the symmetry from off to 0. Thanks and cheers!
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Hi Joaquin, This is my input file. I am trying to obtain esp charges. But it is ending up in error.
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As usual, this blog is fantastic! I just did a partial optimisation (relaxation) of H atoms for a di
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Explain why orbitals can’t observed??
J. Am. Chem. Soc. 2015, 137, 14743.
I think it depends on how you choose to define a “direct observation”. If you define the term too strictly, then you’d be hard pressed to find things that can be directly observed in chemistry… and thus this statement is not saying much. However, if you are using a looser definition that is more compatible with standard techniques in chemistry in which signals are correlated to structures and dynamics (NMR, TIRF, AFM, etc…), then here you may find a few examples of direct observations of molecular orbitals:
Itatani, Jiro, et al. “Tomographic imaging of molecular orbitals.” Nature 432.7019 (2004): 867.
Zhai, Chunyang, et al. “Coulomb-corrected molecular orbital tomography of nitrogen.” Scientific reports 6 (2016).
Soe, W-H., et al. “Direct observation of molecular orbitals of pentacene physisorbed on Au (111) by scanning tunneling microscope.” Physical review letters 102.17 (2009): 176102.
Suzuki, Toshinori. “Femtosecond time-resolved photoelectron imaging.” Annu. Rev. Phys. Chem. 57 (2006): 555-592.
Observation of electron density which can be traced to (arbitrary) selection of orbitals is indeed possible, but why would the angular part of an orbital, i.e. a spherical harmonic function be observed and not a Bloch function or a Hankel spherical function?
The claim is just to sketchy for me.
Thanks for pointing these papers out. Have a nice day
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