Abstract
The heats of sublimation of tetrathiafulvalene and thianthrene are reported. Minimization of the lattice energy, utilizing the known crystal structures and heats of sublimation of these compounds, served to determine the parameters of the Lennard-Jones potential for the nonbonded interaction between two divalent sulfur atoms. Using partial atomic charges, it is found by two independent calculations that the contribution of electrostatic interactions to the lattice energy is small, and that the lattice energy is determined primarily by nonbonded interactions. The attractive coefficient of the potential function provides an estimate of the polarizability of the sulfur atom, and the atomic polarizabilities are used to compute the static polarization energy of tetrathiafulvalene. The latter is in satisfactory agreement with experiment.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
