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  1. Abstract The SPECFEM3D_Cartesian code package is widely used in simulating seismic wave propagation on local and regional scales due to its computational efficiency compared with the one-chunk version of the SPECFEM3D_Globe code. In SPECFEM3D_Cartesian, the built-in meshing tool maps a spherically curved cube to a rectangular cube using the Universal Transverse Mercator projection (UTM). Meanwhile, the geodetic east, north, and up directions are assigned as the local x–y–z directions. This causes coordinate orientation issues in simulating waveform propagation in regions larger than 6° × 6° or near the Earth’s polar regions. In this study, we introduce a new code package, named Cartesian Meshing Spherical Earth (CMSE), that can accurately mesh the 3D geometry of the Earth’s surface under the Cartesian coordinate frame, while retaining the geodetic directions. To benchmark our new package, we calculate the residual amplitude of the CMSE synthetics with respect to the reference synthetics calculated by SPECFEM3D_Globe. In the regional scale simulations with an area of 1300 km × 1300 km, we find a maximum of 5% amplitude residual for the SPECFEM3D_Cartesian synthetics using the mesh generated by the CMSE, much smaller than the maximum amplitude residual of 100% for the synthetics based on its built-in meshing tool. Therefore,more »our new meshing tool CMSE overcomes the limitations of the internal mesher used by SPECFEM3D_Cartesian and can be used for more accurate waveform simulations in larger regions beyond one UTM zone. Furthermore, CMSE can deal with regions at the south and north poles that cannot be handled by the UTM projection. Although other external code packages can be used to mesh the curvature of the Earth, the advantage of the CMSE code is that it is open-source, easy to use, and fully integrated with SPECFEM3D_Cartesian.« less
  2. The 410‐ and 660‐km discontinuities define the top and bottom of the mantle transition zone (MTZ). The properties of these mineralogical phase transformation interfaces provide critical constraints on the dynamics, temperature, and composition of the MTZ. Triplicated body waves that bottom near these discontinuities carry rich information about them. To streamline the modeling of upper‐mantle triplications recorded at regional distances (13°–30°), we have developed a (Fast) Message Passing Interface (MPI)‐accelerated 1D (Tr)iplication Waveform (I)nversion (P)ackage (FastTrip). With triplication waveform data as input, FastTrip uses a global search method to output a set of acceptable 1D velocity models. Quantitative estimation of the model uncertainties can be further derived based on the range of acceptable models. FastTrip supports central processing unit (CPU) parallel acceleration (15,000 models within 2 hr with 100 CPUs) and is portable to other inversion problems that can be described by a relatively small number of model parameters.
  3. Fluorocarbons have been shown experimentally by Baker and coworkers to combine with the cyclopentadienylcobalt (CpCo) moiety to form fluoroolefin and fluorocarbene complexes as well as fluorinated cobaltacyclic rings. In this connection density functional theory (DFT) studies on the cyclopentadienylcobalt fluorocarbon complexes CpCo(L)(C n F 2n ) (L = CO, PMe 3 ; n = 3 and 4) indicate structures with perfluoroolefin ligands to be the lowest energy structures followed by perfluorometallacycle structures and finally by structures with perfluorocarbene ligands. Thus, for the CpCo(L)(C 3 F 6 ) (L = CO, PMe 3 ) complexes, the perfluoropropene structure has the lowest energy, followed by the perfluorocobaltacyclobutane structure and the perfluoroisopropylidene structure less stable by 8 to 11 kcal mol −1 , and the highest energy perfluoropropylidene structure less stable by more than 12 kcal mol −1 . For the two metal carbene structures Cp(L)CoC(CF 3 ) 2 and Cp(L)CoCF(C 2 F 5 ), the former is more stable than the latter, even though the latter has Fischer carbene character. For the CpCo(L)(C 4 F 8 ) (L = CO, PMe 3 ) complexes, the perfluoroolefin complex structures have the lowest energies, followed by the perfluorometallacycle structures at 10 to 20 kcalmore »mol −1 , and the structures with perfluorocarbene ligands at yet higher energies more than 20 kcal mol −1 above the lowest energy structure. This is consistent with the experimentally observed isomerization of the perfluorinated cobaltacyclobutane complexes CpCo(PPh 2 Me)(–CFR–CF 2 –CF 2 –) (R = F, CF 3 ) to the perfluoroolefin complexes CpCo(PPh 2 Me)(RCFCF 2 ) in the presence of catalytic quantities of HN(SO 2 CF 3 ) 2 . Further refinement of the relative energies by the state-of-the-art DLPNO-CCSD(T) method gives results essentially consistent with the DFT results summarized above.« less
  4. Density functional theory studies show that the lowest energy C 4 F 8 Fe(CO) 4 structure is not the very stable experimentally known ferracyclopentane isomer (CF 2 CF 2 CF 2 CF 2 )Fe(CO) 4 obtained from Fe(CO) 12 and tetrafluoroethylene. Instead isomeric (perfluoroolefin)Fe(CO) 4 structures derived from perfluoro-2-butene, perfluoro-1-butene, and perfluoro-2-methylpropene are significantly lower energy structures by up to ∼17 kcal mol −1 . However, the activation energies for the required fluorine shifts from one carbon to an adjacent carbon atom to form these (perfluoroolefin)Fe(CO) 4 complexes from tetrafluoroethylene are very high ( e.g. , ∼70 kcal mol −1 ). Therefore the ferracyclopentane isomer (CF 2 CF 2 CF 2 CF 2 )Fe(CO) 4 , which does not require a fluorine shift to form from Fe 3 (CO) 12 and tetrafluoroethylene, is the kinetically favored product. The lowest energy structures of the binuclear (C 4 F 8 ) 2 Fe 2 (CO) n ( n = 7, 6) derivatives have bridging perfluorocarbene ligands and terminal perfluoroolefin ligands.