Eric D. Glendening

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Natural energy decomposition analysis (NEDA) is a method for partitioning molecular interaction energies into physically meaningful components, including electrical interaction, charge transfer, and core repulsions. The method is a numerically stable procedure that was originally developed for analyzing Hartree-Fock (HF) wave functions based on the(More)
Resonance weights derived from the Natural Resonance Theory Ž . NRT , introduced in the preceding paper are used to calculate ‘‘natural bond order,’’ ‘‘natural atomic valency,’’ and other atomic and bond indices reflecting the resonance composition of the wave function. These indices are found to give Ž significantly better agreement with observed(More)
We describe quantitative numerical applications of the natural Ž . resonance theory NRT to a variety of chemical bonding types, in order to demonstrate the generality and practicality of the method for a wide range of . chemical systems. Illustrative applications are presented for 1 benzene and . . polycyclic aromatics; 2 CO , formate, and related acyclic(More)
We describe principal features of the newly released version, NBO 6.0, of the natural bond orbital analysis program, that provides novel "link-free" interactivity with host electronic structure systems, improved search algorithms and labeling conventions for a broader range of chemical species, and new analysis options that significantly extend the range of(More)
Ab initio computational methods were used to obtain Delta(r)H(o), Delta(r)G(o), and Delta(r)S(o) for the reactions 2 NO <=> N(2)O(2) (I), NO+NO(2) <=> N(2)O(3) (II), 2 NO(2) <=> N(2)O(4) (III), NO(2)+NO(3) <=> N(2)O(5) (IV), and 2 N(2)O <=> N(4)O(2) (V) at 298.15 K. Optimized geometries and frequencies were obtained at the CCSD(T) level for all molecules(More)
Intrinsic reaction coordinate (IRC) calculations of the internal rotation (torsional) potentials for H(2)O(2) and its isotopomers HDO(2) and D(2)O(2) were carried out at the CCSD(T)/CBS//aug-cc-pVDZ level. Two extrapolation methods were used to obtain energies in the complete basis set (CBS) limit. The full IRC potential was constructed from scans from the(More)
Intrinsic reaction coordinate (IRC) torsional potentials were calculated for N(2)O(4) and N(2)O(3) based on optimized B3LYP/aug-cc-pVDZ geometries of the respective 90 degrees -twisted saddle points. These potentials were refined by obtaining CCSD(T)aug-cc-pVXZ energies [in the complete basis set (CBS) limit] of points along the IRC. A comparison is made(More)
The influence of resonance on the acidities of dimethyl sulfide (DMS), dimethyl sulfoxide (DMSO), and dimethyl sulfone (DMSO2) and their group 16 congeners (DMXO(n) for X = Se, Te, Po and n = 0-2) is examined using ab initio methods and the natural bond orbital (NBO) and natural resonance theory (NRT) analyses. Gas-phase acidities are evaluated using(More)
The structure and ring-puckering properties of cyclobutane and its perdeuterated isotopomer are studied using high-level ab initio methods and complete basis set extrapolations. Calculations reveal significant coupling between the ring-puckering (theta) and CH(2)-rocking (alpha) motions, with equilibrium angles (theta(eq) = 29.59 degrees and alpha(eq) =(More)