| Spectral Theory of Chemical Bonding |
SEP 2004 |
17 pages |
| Authors:
P. W. Langhoff; J. A. Boatz; R. J. Hinde; J. A. Sheehy; INDIANA UNIV AT BLOOMINGTON DEPT OF CHEMISTRY
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 | New theoretical methods are reported for obtaining the binding energies of molecules and other chemical aggregates employing the spectral eigenstates and related properties of their atomic constituents. Wave function antisymmetry in the aggregate atomic spectral-product basis is enforced by unitary transformation performed subsequent to formation of the Hamiltonian matrix, greatly simplifying its construction. Spectral representatives of the individual atomic number-density operators, which can be determined once and for all and ... |
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| Atomic Spectral Methods for Molecular Electronic Structure Calculations |
30 JUN 2004 |
45 pages |
| Authors:
P. W. Langhoff; J. A. Boatz; R. J. Hinde; J. A. Sheehy; SAN DIEGO SUPERCOMPUTER CENTER CA
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| New theoretical methods are reported for ab initio calculations of the adiabatic (Born-Oppenheimer) electronic wave functions and potential energy surfaces of molecules and other atomic aggregates. An outer product of complete seets of atomic eigenstates familiar from perturbation-theoretical treatments of long-range interactions is employed as a representational basis without prior enforcement of aggregate wave function antisymmetry. The nature and attributes of this atomic spectral-product basis are indicated, completeness proofs for ... |
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| Are 19F NMR Shifts a Measure for the Nakedness of Fluoride Ions? |
13 MAR 2002 |
32 pages |
| Authors:
M. Gerken; J. A. Boatz; A. Kornath; R. Haiges; K. O. Christe; AIR FORCE RESEARCH LAB EDWARDS AFB CA PROPULSION DIRECTORATE WEST
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| The solvent dependency of the 19F NMR shifts of the fluoride anion in CH3OH, H2O, CH3OCH3 CHCl3, CHCl2, CHF3 CH3CN, CH3NO2, (CH3)2SO and CH3COCH3 solutions was studied by theoretical calculations at the MP2/6-31++G(d,p) and B3LYP/6-31++G(d,p) levels of theory and compared to the experimental values. It is shown that the free gaseous fluoride anion is most shielded. The stepwise build-up of a solvation sphere was modeled for the F/nH2O system and ... |
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| On the Lewis Acidity of LiF |
APR 2000 |
3 pages |
| Authors:
V. Vij; J. A. Boatz; F. Tham; A. Vij; K. O. Christe; AIR FORCE RESEARCH LAB EDWARDS AFB CA SPACE AND MISSILE PROPULSION DIV
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| Based on the recently developed pF Lewis acidity scale,' free gaseous LiF is a surprisingly strong Lewis acid, comparable to SiF4. It was therefore of interest to study whether a strong Lewis base, such as CsF, could transfer a fluoride ion to LiF with formation of a LiF2 anion. Theoretical calculations were carried out for LiF2 and show that free gaseous LiF2 is a linear, vibrationally stable species. Furthermore, the ... |
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| On the Existence of the Halocarbonyl and Trifluoromethyl Cations in the Condensed Phase |
06 JAN 1999 |
37 pages |
| Authors:
K. O. Christe; B. Hoge; J. A. Boatz; G. K. Prakash; G. A. Olah; AIR FORCE RESEARCH LAB EDWARDS AFB CA PROPULSION DIRECTORATE WEST
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| Vibrational and multinuclear NMR spectroscopy were used to reexamine previous claims, which were based solely on C-13-NMR spectra, for the existence of the FCO(+) and ClCO(+) cations in the condensed phase. The previously reported C-13-NMR signal, observed in the protolytic ionization of tert-butyl fluoro-formate and attributed to FCO(+), could not be reproduced. Furthermore, there was no evidence for the formation of FCO(+), when F2CO was reacted either with solid SbF5 ... |
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| Theoretical Determination of the Heats of Formation of Selected High- Energy Molecules |
30 APR 1998 |
18 pages |
| Authors:
J. D. Mills; J. A. Boatz; AIR FORCE RESEARCH LAB EDWARDS AFB CA SPACE AND MISSILE PROPULSION DIV
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| As a measure of the intrinsic energy content of a substance, the standard enthalpy of formation constitutes a critical parameter in the evaluation of the likely performance of candidate rocket fuels and propellant additives. |
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| Spectral Theory of Schroedinger Eigenstates: Theory and Applications for Atomic Aggregates |
30 APR 1998 |
14 pages |
| Authors:
P. W. Langhoff; J. A. Boatz; J. A. Sheehy; M. E. Fajardo; AIR FORCE RESEARCH LAB EDWARDS AFB CA SPACE AND MISSILE PROPULSION DIV
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| Progress is reported in the development and application of spectral methods for constructing the adiabatic electronic eigenstates and associated potential energy surfaces of metal-seeded cryogenic clusters relevant to the USAF HEDM Program. |
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| Theoretical Determination of the Heats of Formation of Prospective Strained-Ring Rocket Fuels |
24 FEB 1998 |
12 pages |
| Authors:
J. A. Boatz; J. D. Mills; AIR FORCE RESEARCH LAB EDWARDS AFB CA PROPULSION DIRECTORATE WEST
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| The gas-phase heats of formation of seven unusual strained and substituted organic molecules ranging in size from C6H8 to C17H24N4O8 have been determined using the parallel version of the GAMES S quantum chemistry code. Molecular energies obtained by a number of methods, ranging from the semi- empirical through Hartree-Fock, 6-31(d) geometry optimization and force-constant evaluation with MP2, 6-31(d) single point energy calculation, have been combined with experimental information to provide ... |
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