Is the Sun Lighter than the Earth? Isotopic CO in the Photosphere, Viewed through the Lens of 3D Spectrum Synthesis

We consider the formation of solar infrared (2-6 micron) rovibrational bands of carbon monoxide (CO) in CO5BOLD 3D convection models, with the aim to refine abundances of the heavy isotopes of carbon (13C) and oxygen (18O,17O), to compare with direct capture measurements of solar wind light ions by the Genesis Discovery Mission. We find that previous, mainly 1D, analyses were systematically biased toward lower isotopic ratios (e.g., R23= 12C/13C), suggesting an isotopically "heavy" Sun contrary to accepted fractionation processes thought to have operated in the primitive solar nebula. The new 3D ratios for 13C and 18O are: R23= 91.4 +/- 1.3 (Rsun= 89.2); and R68= 511 +/- 10 (Rsun= 499), where the uncertainties are 1 sigma and "optimistic." We also obtained R67= 2738 +/- 118 (Rsun= 2632), but we caution that the observed 12C17O features are extremely weak. The new solar ratios for the oxygen isotopes fall between the terrestrial values and those reported by Genesis (R68= 530, R6= 2798), although including both within 2 sigma error flags, and go in the direction favoring recent theories for the oxygen isotope composition of Ca-Al inclusions (CAI) in primitive meteorites. While not a major focus of this work, we derive an oxygen abundance of 603 +/- 9 ppm (relative to hydrogen; 8.78 on the logarithmic H= 12 scale). That the Sun likely is lighter than the Earth, isotopically speaking, removes the necessity to invoke exotic fractionation processes during the early construction of the inner solar system

Beyond the Random Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations

The random phase approximation (RPA) for the electron correlation energy, combined with the exact-exchange energy, represents the state-of-the-art exchange-correlation functional within density-functional theory (DFT). However, the standard RPA practice -- evaluating both the exact-exchange and the RPA correlation energy using local or semilocal Kohn-Sham (KS) orbitals -- leads to a systematic underbinding of molecules and solids. Here we demonstrate that this behavior is largely corrected by adding a "single excitation" (SE) contribution, so far not included in the standard RPA scheme. A similar improvement can also be achieved by replacing the non-self-consistent exact-exchange total energy by the corresponding self-consistent Hartree-Fock total energy, while retaining the RPA correlation energy evaluated using Kohn-Sham orbitals. Both schemes achieve chemical accuracy for a standard benchmark set of non-covalent intermolecular interactions.Comment: 5 pages, 4 figures, and an additional supplementary materia