Ab initio derivation of multi-orbital extended Hubbard model for molecular crystals

From configuration interaction (CI) ab initio calculations, we derive an effective two-orbital extended Hubbard model based on the gerade (g) and ungerade (u) molecular orbitals (MOs) of the charge-transfer molecular conductor (TTM-TTP)I_3 and the single-component molecular conductor [Au(tmdt)_2]. First, by focusing on the isolated molecule, we determine the parameters for the model Hamiltonian so as to reproduce the CI Hamiltonian matrix. Next, we extend the analysis to two neighboring molecule pairs in the crystal and we perform similar calculations to evaluate the inter-molecular interactions. From the resulting tight-binding parameters, we analyze the band structure to confirm that two bands overlap and mix in together, supporting the multi-band feature. Furthermore, using a fragment decomposition, we derive the effective model based on the fragment MOs and show that the staking TTM-TTP molecules can be described by the zig-zag two-leg ladder with the inter-molecular transfer integral being larger than the intra-fragment transfer integral within the molecule. The inter-site interactions between the fragments follow a Coulomb law, supporting the fragment decomposition strategy.Comment: 16 pages, 8 figures, published versio

Momentum Transfer by Laser Ablation of Irregularly Shaped Space Debris

Proposals for ground-based laser remediation of space debris rely on the creation of appropriately directed ablation-driven impulses to either divert the fragment or drive it into an orbit with a perigee allowing atmospheric capture. For a spherical fragment, the ablation impulse is a function of the orbital parameters and the laser engagement angle. If, however, the target is irregularly shaped and arbitrarily oriented, new impulse effects come into play. Here we present an analysis of some of these effects.Comment: 8 pages, Proceedings of the 2010 International High-Power Laser Ablation Conferenc

A key to selected rockfishes (Sebastes spp.) based on mitochondrial DNA restriction fragment analysis

Larval and juvenile rockfishes (Sebastes spp.) are difficult to identify using morphological characters. We developed a key based on sizes of restriction endonuclease fragments of the NADH dehydrogenase-3 and -4 (ND3/ND4) and 12S and 16S ribosomal RNA (12S/16S) mitochondrial regions. The key makes use of variation in the ND3/ND4 region. Restriction endonuclease Dde I variation can corroborate identifications, as can 12S/16S variation. The key, based on 71 species, includes most North American taxa, several Asian species, and Sebastolobus alascanus and Helicolenus hilgendorfi that are closely related to rockfishes. Fifty-eight of 71 rockfish species in our database can be distinguished unequivocally, using one to five restriction enzymes; identities of the remaining species are narrowed to small groups: 1) S. polyspinis, S. crameri, and S. ciliatus or variabilis (the two species could not be distinguished and were considered as a single species) ; 2) S. chlorostictus, S. eos, and S. rosenblatti; 3) S. entomelas and S. mystinus; 4)S. emphaeus, S. variegatus, and S. wilsoni; and 5) S. carnatus and S. chrysomelas

2006 Fragmentation of Comet 73P/Schwassmann-Wachmann 3B Observed with Subaru/Suprime-Cam

We analyzed the Subaru/Suprime-Cam images of 73P/Schwassmann-Wachmann 3B and detected no fewer than 154 mini-comets. We applied synchrone-syndyne analysis, modified for rocket effect analysis, to the mini-fragment spatial distribution. We found that most of these mini-comets were ejected from fragment B by an outburst occurring around 1 April 2006. The ratio of the rocket force to solar gravity was 7 to 23 times larger than that exerted on fragment B. No significant color variation was found. We examined the surface brightness profiles of all detected fragments and estimated the sizes of 154 fragments. We found that the radius of these mini-fragments was in the 5- to 108-m range (equivalent size of Tunguska impactor). The power-law index of the differential size distribution was q = -3.34 +/- 0.05. Based on this size distribution, we found that about 1-10% of the mass of fragment B was lost in the April 2006 outbursts. Modeling the cometary fragment dynamics revealed that it is likely that mini-fragments smaller than ~10-20 m could be depleted in water ice and become inactive, implying that decameter-sized comet fragments could survive against melting and remain as near-Earth objects. We attempted to detect the dust trail, which was clearly found in infrared wavelengths by Spitzer. No brightness enhancement brighter than 30.0 mag arcsec^-2 (3sigma) was detected in the orbit of fragment B.Comment: Total pages: 46 Figures: 12 Tables: 1 To appear ICARU

Information-theoretic approaches to atoms-in-molecules : Hirshfeld family of partitioning schemes

Many population analysis methods are based on the precept that molecules should be built from fragments (typically atoms) that maximally resemble the isolated fragment. The resulting molecular building blocks are intuitive (because they maximally resemble well-understood systems) and transferable (because if two molecular fragments both resemble an isolated fragment, they necessarily resemble each other). Information theory is one way to measure the deviation between molecular fragments and their isolated counterparts, and it is a way that lends itself to interpretation. For example, one can analyze the relative importance of electron transfer and polarization of the fragments. We present key features, advantages, and disadvantages of the information-theoretic approach. We also codify existing information-theoretic partitioning methods in a way, that clarifies the enormous freedom one has within the information-theoretic ansatz