Open Access. Powered by Scholars. Published by Universities.®
Biological and Chemical Physics Commons™
Open Access. Powered by Scholars. Published by Universities.®
- Discipline
-
- Chemistry (13)
- Physical Chemistry (8)
- Life Sciences (4)
- Materials Chemistry (4)
- Biochemistry, Biophysics, and Structural Biology (3)
-
- Engineering (3)
- Earth Sciences (2)
- Geophysics and Seismology (2)
- Other Biochemistry, Biophysics, and Structural Biology (2)
- Agricultural Economics (1)
- Agricultural Science (1)
- Agriculture (1)
- Agronomy and Crop Sciences (1)
- Analytical Chemistry (1)
- Applied Mechanics (1)
- Biochemical and Biomolecular Engineering (1)
- Biochemistry (1)
- Biophysics (1)
- Bioresource and Agricultural Engineering (1)
- Chemical Engineering (1)
- Computer Sciences (1)
- Condensed Matter Physics (1)
- Curriculum and Social Inquiry (1)
- Education (1)
- Educational Administration and Supervision (1)
- Educational Assessment, Evaluation, and Research (1)
- Educational Methods (1)
- Institution
- Keyword
-
- Chemical Physics (13)
- Correlation functions (3)
- Exchange reactions (3)
- Potential energy surfaces (3)
- Wave functions (3)
-
- Ab initio (2)
- Ab initio calculations (2)
- Chemical Physics, Physical Chemistry (2)
- Dealloying (2)
- Hydrogen bonding (2)
- Internal waves (2)
- Physical Chemistry, Chemical Physics (2)
- Quantum effects (2)
- 2D crystallization (1)
- 3-nitroformazan (1)
- Adsorption (1)
- Alloy (1)
- Amino acid (1)
- Angular momentum (1)
- Axial elongation (1)
- Backscattering (1)
- Basis sets (1)
- Beckmann reaction (1)
- Bifurcations (1)
- Biochemical Engineering, Chemical Physics, Biophysics (1)
- Biofilms (1)
- Biological Effects (1)
- Biological Weapons Effects and Technology (1)
- Biology, Chemistry, Physics (1)
- Bond Cleavage (1)
Articles 31 - 34 of 34
Full-Text Articles in Biological and Chemical Physics
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 n-donors viz. trimethylamine, dimethyl ether and dimethyl sulfide with a 6-31++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 (CH3)2O···HF complex agree very well with the experimental binding energies from IR spectroscopy. LiF forms stronger complexes than HF, …
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 state-selected 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 time-energy Fourier …
Lithium Bonding Interaction In H2Cy⋯Lif (Y=O,S) Complexes: A Theoretical Probe, Salai Cheettu Ammal, P. Venuvanalingam, S. Pal
Lithium Bonding Interaction In H2Cy⋯Lif (Y=O,S) Complexes: A Theoretical Probe, Salai Cheettu Ammal, P. Venuvanalingam, S. Pal
Faculty Publications
Ab initio calculations at 6-31++G(d,p) level have been done on H2CY⋯LiF (Y=O,S) complexes choosing ten possible orientations in each complex. The effect of correlation on complex binding energies has been studied via single point MP2 (full) calculations done on 6-31++G(d,p) geometry. Binding energies have been corrected for basis set superposition error. Frequency calculations confirm that H2CO⋯LiF and H2CS⋯LiF complexes have three and two stable forms, respectively. The most stable form in each complex has been found to have a strong lithium bonding interaction and a secondary hydrogen bondinginteraction. NBO analysis has revealed that in this form oxygen donates nσ lone …
Semiclassical Approach To The Hydrogen-Exchange Reaction Reactive And Transition-State Dynamics, Sophya V. Garashchuk, F. Grossmann, D. Tannor
Semiclassical Approach To The Hydrogen-Exchange Reaction Reactive And Transition-State Dynamics, Sophya V. Garashchuk, F. Grossmann, D. Tannor
Faculty Publications
Scattering matrix elements and symmetric transition-state resonances for the collinear H 2 + H → H + H 2 reaction are obtained using a time-dependent approach. The correlation function between reactant channel wavepackets and product channel wavepackets is used to determine the S-matrix elements. In a similar fashion, autocorrelation functions are used to extract the positions and widths of transition-state resonances. The time propagation of the wavepackets is performed by the improved semiclassical frozen Gaussian method of Herman and Kluk, which is an initial value, uniformly converged method. The agreement between the quantum and semiclassical results is far better …