Scaled Hartree-Fock Force Field Calculations for ... - ACS Publications

Penelope J. Brothers, and Alastair J. Nielson ... frequencies comparable to experimental values, the HF force field has been scaled by using scaling factors.

Scaled Hartree-Fock force field calculations for organothallium compounds: .... Chinese cave stalagmites provide researchers with the ultimate means to ...

Dec 6, 1978 - M. Aurangzeb, J. Am. Chem. SOC.,. 98, 1701 (1976). (43) J. G. Batchelor, J. Am. Chem. SOC.,. 97, 341 1 (1975). (44) A more definitive form of ...

Apr 26, 1988 - The vibrational spectra are reported for thietane and four deuteriated isotopomers, and a harmonic force field derived by scaling 3-21G ab initio ...

The vibrational spectra are reported for thietane and four deuteriated isotopomers, and a harmonic force field derived by scaling 3-21G ab initio force constants ...

The FTIR and FT-Raman spectra of ara-A were recorded from 4000 to 30 cm-1. A hexadeuterated derivative (deuteration at C8, the amino and hydroxyl groups) ...

Jul 11, 2017 - Table 1. Forty-Three Host–Guest Binding Pairs Studied in This Work ..... We were interested in how this particular choice of force field might impact binding calculations. ..... values, with R2 greater than 0.85 for the n-alkyl ammon

Feb 1, 1989 - Force-field calculations giving accurate conformation, .DELTA.Hf.degree.(T), S.degree.(T), and Cp.degree.(T) for unsaturated acyclic and cyclic hydrocarbons. Terry G. Lenz, John D. Vaughan. J. Phys. Chem. , 1989, 93 (4), pp 1588–1592.

Application of the expression to bonds of the type S~—HO, where ..... based on the assumption of independent internal degrees of freedom. S° = S°t + 5°r + S°v.

Nov 1, 1972 - James R. Durig , Rachel M. Ward , Andrew R. Conrad , Michael J. Tubergen and Gamil A. Guirgis. The Journal of Physical Chemistry A 2010 ...