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Articles 1 - 4 of 4
Full-Text Articles in Biological and Chemical Physics
State-Selective Studies Of T→R, V Energy Transfer: The H+Co System, G. K. Chawla, George C. Mcbane, P. L. Houston, G. C. Schatz
State-Selective Studies Of T→R, V Energy Transfer: The H+Co System, G. K. Chawla, George C. Mcbane, P. L. Houston, G. C. Schatz
Peer Reviewed Articles
Collisional energy transfer from H atoms to CO(v=0, J≈2) has been studied at a collision energy of 1.58±0.07 eV by photolyzing H2S at 222 nm in a nozzle expansion with CO and probing the CO(v", J") levels using tunable VUV laser-induced fluorescence. The ratio CO(v"=1)/CO(v"=0) is found to be 0.1±0.008. The rotational distribution of CO(v"=0) peaks at J"gradually; population is still observed at J">45. The rotational distribution of CO(v"=1) is broad and peaks near J"=20. The experimental results are compared to …
Theoretical Studies Of Electron Transfer In Metal Dimers: Xy+→X+Y, Where X, Y=Be, Mg, Ca, Zn, Cd, Robert J. Cave, David V. Baxter, William A. Goddard Iii, John D. Baldeschwieler
Theoretical Studies Of Electron Transfer In Metal Dimers: Xy+→X+Y, Where X, Y=Be, Mg, Ca, Zn, Cd, Robert J. Cave, David V. Baxter, William A. Goddard Iii, John D. Baldeschwieler
All HMC Faculty Publications and Research
The electronic matrix element responsible for electron exchange in a series of metal dimers was calculated using ab initio wave functions. The distance dependence is approximately exponential for a large range of internuclear separations. A localized description, where the two nonorthogonal structures characterizing the electron localized at the left and right sites are each obtained self‐consistently, is found to provide the best description of the electron exchange process. We find that Gaussian basis sets are capable of predicting the expected exponential decay of the electronic interactions even at quite large internuclear distances.
Molecular Dynamics In Hydrogen‐Bonded Interactions: A Preliminary Experimentally Determined Harmonic Stretching Force Field For Hcn‐‐‐Hf, B. A. Wofford, Shannon Lieb, J. W. Bevan
Molecular Dynamics In Hydrogen‐Bonded Interactions: A Preliminary Experimentally Determined Harmonic Stretching Force Field For Hcn‐‐‐Hf, B. A. Wofford, Shannon Lieb, J. W. Bevan
Scholarship and Professional Work - LAS
Observation of the 2ν1 overtone band in the hydrogen‐bonded complex HCN‐‐‐HF permits evaluation of the anharmonicity constant X 1 1=−116.9(1) cm− 1 and determination of the anharmonicity corrected fundamental frequency ω1. This information, and available data from previous rovibrational analyses in the common and perdeuterated isotopic species of HCN‐‐‐HF, offer an opportunity for calculation of an approximate stretching harmonic force field. With the assumptions f 1 2=f 2 4=0.0, the remaining force constants (in mdyn/Å) are evaluated as: f 1 1=8.600(20), f 2 2=6.228(9), f 3 3=19.115(40), f 4 …
Determination Of Dissociation Energies And Thermal Functions Of Hydrogen‐Bond Formation Using High Resolution Ftir Spectroscopy, B. A. Wofford, M. E. Eliades, Shannon Lieb, J. W. Bevan
Determination Of Dissociation Energies And Thermal Functions Of Hydrogen‐Bond Formation Using High Resolution Ftir Spectroscopy, B. A. Wofford, M. E. Eliades, Shannon Lieb, J. W. Bevan
Scholarship and Professional Work - LAS
A technique which employs high resolution Fourier transform infrared spectroscopy is demonstrated for evaluation of hydrogen bonddissociation energiesD 0 and D e . Results for HCN‐‐HF give a D 0=20.77(22) and D e =28.77(45) kJ/mol which are compared with previously determined values obtained from microwave absolute intensity measurements and a b i n i t i o molecular orbital calculations. Rovibrational band information available for HCN‐‐HF also permits evaluation of thermal functions of dimer formation in kJ/mol: ΔU ○ 298.2 =20.1(2), ΔH ○ 298.2 =22.6(2), ΔG ○ 298.2 =59.4(2), ΔS ○ 298.2 =−0.1235.