Intra-molecular origin of the spin-phonon coupling in slow-relaxing molecular magnets† †Electronic supplementary information (ESI) available: Methods and theory details, unit-cell optimized geometry, computed vibrational frequencies and anisotropy tensor scan along normal modes. See DOI: 10.1039/c7sc02832f Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file.

نویسندگان

Alessandro Lunghi

Federico Totti

Stefano Sanvito

Roberta Sessoli

چکیده

where Eel is the adiabatic electronic energy and ∆Xis = Xis−X◦ is are the 3N cartesian displacements with respect to the equilibrium X◦ is configuration, where i spans the atom indexes and s=x,y,z. This system can still be mapped on a set of 3N decoupled 1D harmonic oscillators by introducing the normal mode of vibration. We first start defining mass-weighted cartesian coordinates ua = √ mi∆Xis, where the single index a=3(i-1)+s runs over the 3N degrees of freedom. Diagonalizing the force-constant matrix of the energy second-order derivatives H it is possible to define normal mode of vibrations qa and their frequencies ωa:

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Systematic and site-specific analysis of N-sialoglycosylated proteins on the cell surface by integrating click chemistry and MS-based proteomics† †Electronic supplementary information (ESI) available: Supplementary text and references, six supplementary figures, and thirteen supplementary tables. See DOI: 10.1039/c5sc01124h Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file.

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Research Laboratory of Electronics, M Cambridge, Massachusetts 02139, USA Department of Chemistry, Massachusett Massachusetts 02139, USA. E-mail: mdinca@ Department of Nuclear Science and Enginee Engineering, Massachusetts Institute of Tech USA. E-mail: [email protected] Department of Physics, Massachusetts Massachusetts 02139, USA † Electronic supplementary information methods; (2) electronic band ...

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