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- Huang, X., et al.
(författare)
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Full dimensional quantum calculations of vibrational energies of H5O2
- 2003
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Ingår i: Journal of Physical Chemistry A. - : American Chemical Society (ACS). - 1089-5639 .- 1520-5215. ; 107:37, s. 7142-7151
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Tidskriftsartikel (refereegranskat)abstract
- The full dimensional (15 degrees-of-freedom) quantum calculations of vibrational energies of H5O2+ are reported using the global potential energy surface (OSS) of Ojamäe et al. (J. Chem. Phys. 1998, 109, 5547). One set of calculations uses the diffusion Monte Carlo (DMC) method with a highly flexible initial trial wave function. This method is limited to the ground vibrational state, but produces what we believe is a highly accurate, benchmark energy and wave function for that state. The DMC wave function is analyzed to identify coordinates that are strongly correlated in zero-point fluctuations. A simple harmonic model is developed to elucidate the energetic consequences of these correlations. The other set of calculations is based on the code MULTIMODE, which does configuration interaction (CI) calculations using a basis determined from a vibrational self-consistent field (VSCF) Hamiltonian, but which uses a representation of the potential with mode coupling limited to a maximum of four modes. Good agreement is obtained between the DMC and the CI MULTIMODE energies for the ground vibrational state. When less sophisticated theoretical treatments are applied, either variational Monte Carlo or vibrational self-consistent field, fairly large errors are found. Vibrationally excited-state energies obtained with MULTIMODE are also reported.
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| 2. |
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| 3. |
- Hutchison, J., et al.
(författare)
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Robust Polymer Microfluidic Device Fabrication via Contact Liquid Photolitographic Polymerization (CLiPP)
- 2004
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Ingår i: Lab on a Chip. - : Royal Society of Chemistry (RSC). - 1473-0197 .- 1473-0189. ; 4:6, s. 658-662
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Tidskriftsartikel (refereegranskat)abstract
- Microfluidic devices are commonly fabricated in silicon or glass using micromachining technology or elastomers using soft lithography methods; however, invariable bulk material properties, limited surface modification methods and difficulty in fabricating high aspect ratio devices prevent these materials from being utilized in numerous applications and/or lead to high fabrication costs. Contact Liquid Photolithographic Polymerization (CLiPP) was developed as an alternative microfabrication approach that uniquely exploits living radical photopolymerization chemistry to facilitate surface modification of device components, fabrication of high aspect ratio structures from many different materials with numerous covalently-adhered layers and facile construction of three-dimensional devices. This contribution describes CLiPP and demonstrates unique advantages of this new technology for microfabrication of polymeric microdevices. Specifically, the procedure for fabricating devices with CLiPP is presented, the living radical photopolymerization chemistry which enables this technology is described, and examples of devices made using CLiPP are shown.
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