Calibration ab initio (direct coupled cluster) calculations including basis set extrapolation, relativistic effects, inner-shell correlation, and an anharmonic zero-point energy, predict the total atomization energy at 0 K of SO 3 to be 335.96 (observed 335.92±0.19) kcal/mol. Inner polarization functions make very large (40 kcal/mol with spd, 10 kcal/mol with spdf g basis sets) contributions to...

A GENERAL principle of virtual dissipation in irreversible thermodynamics is applied to a solid under initial stress with small non-isothermal incremental deformations and coupled thermomolecular diffusion and chemical reactions. Dynamical field and Lagrangian equations are obtained directly by variational procedures. In addition, the treatment embodies new fundamental concepts and methods in t...

By incorporating kinetic-energy density in a balanced way in the exchange and correlational functionals and removing self-correlation effects, we have designed a density functional that is broadly applicable to organometallic, inorganometallic, and nonmetallic bonding, thermochemistry, thermochemical kinetics, and noncovalent interactions as well as satisfying the uniform electron gas limit. Th...