Scaled Hartree-Fock force field calculations for organothallium

Penelope J. Brothers, and Alastair J. Nielson. Department of Chemistry, University of Auckland, Private Bag, Auckland, New Zealand. Received December 2 ...

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

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 ...

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.

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 ...

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 ...

Jan 17, 1989 - DOD-university research instrumentation grant (DAAL 03-87-. G-0050). Registry No. NHA, 2645-07-0; [LiAl2(OH)6]Cl, 68949-09-7. Scaled ab ...