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 Chemical Physics, Physical Chemistry (2)
 Ab initio (2)
 Chemical Physics (2)
 Dimethyl sulfide (1)
 Submarine (1)

 Dimethyl ether (1)
 Hydrogen bonding (1)
 Geophysics, Oceanography (1)
 Lithium/hydrogen bonded complexes (1)
 Continental shelf (1)
 Oceans (1)
 Chemical bonds (1)
 Geophysics (1)
 Fluid advection (1)
 Ab initio calculations (1)
 Internal waves (1)
 Density functional theory (1)
 DFT (1)
 Fourier transform spectroscopy (1)
 Trimethylamine (1)
 Correlation functions (1)
 3nitroformazan (1)
 Formazan (1)
 Fourier transforms (1)
 Basis sets (1)
 Bifurcations (1)
Articles 1  5 of 5
FullText Articles in Physics
Chemical Signals From Submarine Fluid Advection Onto The Continental Shelf, W. S. Moore, Timothy J. Shaw
Chemical Signals From Submarine Fluid Advection Onto The Continental Shelf, W. S. Moore, Timothy J. Shaw
Faculty Publications
No abstract provided.
Ab Initio And Dft Investigations Of Lithium/Hydrogen Bonded Complexes Of Trimethylamine, Dimethyl Ether And Dimethyl Sulfide, Salai Cheettu Ammal, P. Venuvanalingam
Ab Initio And Dft Investigations Of Lithium/Hydrogen Bonded Complexes Of Trimethylamine, Dimethyl Ether And Dimethyl Sulfide, Salai Cheettu Ammal, P. Venuvanalingam
Faculty Publications
Ab initio and DFT computations have been carried out on LiF and HF complexes of a set of ndonors viz. trimethylamine, dimethyl ether and dimethyl sulfide with a 631++G(d,p) basis set. The effect of correlation has been included with MP2, MP4 and DFT calculations. NBO analyses of the wavefunctions have been performed to examine the intermolecular interaction at the orbital level. Calculations reveal that these donors form strong n→σ* complexes and computed binding energies of the (CH_{3})_{2}O···HF complex agree very well with the experimental binding energies from IR spectroscopy. LiF forms stronger ...
Ab Initio Study Of Formazan And 3Nitroformazan, G. Buemi, F. Zuccarello, P. Venuvanalingam, M. Ramalingam, Salai Cheettu Ammal
Ab Initio Study Of Formazan And 3Nitroformazan, G. Buemi, F. Zuccarello, P. Venuvanalingam, M. Ramalingam, Salai Cheettu Ammal
Faculty Publications
Formazan and 3nitroformazan have been investigated at abinitio level (MP2/631G** and B3LYP/631G**) in all their possible conformations, for studying the various possibilities of intramolecular hydrogen bonding formation. The transsynscis (TSSC), known also asyellowform, has been found to be the most stable conformer (at least in the gas phase) in both compounds. This particular structure is strongly stabilized by a N–H···N hydrogen bridge, which gives rise to a hexatomic chelate ring, with the possibility of a proton transfer process.This closely resembles that of malondialdehyde, previously studied, in the evolution of ...
ΠSystems As Lithium/Hydrogen Bond Acceptors: Some Theoretical Observations, Salai Cheettu Ammal, P. Venuvanalingam
ΠSystems As Lithium/Hydrogen Bond Acceptors: Some Theoretical Observations, Salai Cheettu Ammal, P. Venuvanalingam
Faculty Publications
Ab initio calculations at the Hartree–Fock and correlated levels and density functional theory calculations have been performed with 631++G(d,p) and 6311++G(d,p)basis sets on LiF and HF complexes of benzene, ethylene, and acetylene. Complex binding energies have been corrected for basis set superposition error, and zero point energy corrections have been done on Hartree–Fock binding energies. Computed results indicate that the complexes exist in different conformations and among them those with πlithium and πhydrogen bonds are the most stable. πlithium bonds are stronger than πhydrogen bonds. The computed binding energies and geometry ...
Correlation Function Formulation For The State Selected Total Reaction Probability, Sophya V. Garashchuk, D. J. Tannor
Correlation Function Formulation For The State Selected Total Reaction Probability, Sophya V. Garashchuk, D. J. Tannor
Faculty Publications
A correlation function formulation for the stateselected total reaction probability, Nα(E), is suggested. A wave packet, correlating with a specific set of internal reactant quantum numbers, α, is propagated forward in time until bifurcation is complete at which time the nonreactive portion of the amplitude is discarded. The autocorrelation function of the remaining amplitude is then computed and Fourier transformed to obtain a reactivity spectrum. Dividing by the corresponding spectrum of the original, unfiltered, wave packet normalizes the reactivity spectrum, yielding the total reaction probability from the internal state, α. The procedure requires negligible storage and just one timeenergy ...