Ab initio characterization

Let us first seek to give a more rigorous and operational ab initio characterization of such units. The important physical idea underlying the above definitions is that of the connecting covalent bonds that link the nuclei. One can therefore recognize that a molecular unit is equivalently defined by the covalent-bond network that contiguously links the nuclei included in the unit. We can re-state the definition of a molecular unit in a way that emphasizes the electronic origin of molecular connectivity. 

Boehm, R. C., and Lohr, L. L. (1989). An ab initio characterization of nitrogen trioxide electronic states. J. Phys. Chem. 93, 3430-3433. 

H.-C. Chen and C.-P. Hsu, Ab initio characterization of electron transfer coupling in photoin-duced systems generalized Mulliken-Hush with configuration-interaction singles, J. Phys. Chem. A, 109 (2005) 11989-11995. 

Causa M, Dovesi R, Pisani C, Roetti C 92>9)Ab initio characterization of the (0001) and (lolo) crystal faces of a-alumina. Surface Sci 215 259-271... 

AB INITIO CHARACTERIZATION OF ELECTRONICALLY EXCITED METASTABLE STATES OF S2 ... 

Lee, T. J. and A. P. Rendell (1993) Ab initio characterization of peroxyhypochlorous acid implications for atmospheric chemistry. Journal of Physical Chemistry 97, 6999-7002 Lee, Y- N., J. Shen, P. J. Klotz, S. E. Schwartz and L. Newman (1986) Kinetics of hydrogen peroxide - sulfur(IV) to sulfur(VI) reaction in rainwater collected at a northwestern US. site. Journal of Geophysical Research 91, 13264-13274... 

C. Pisani, M. Causa, R. Dovesi, and C. Roetti, Prog. Surf. Sci., 25,119 (1987). Hartree-Fock Ab Initio Characterization of Ionic Crystal Surfaces with a Slab Model. The (0001) Face of a-AI2O3. 

Quantum Mechanical Ab Initio Characterization of a Simple Periodic Model of the Silica Surface. 

J. Grondin, D. Talaga, J. C. Lassegues, P Johansson, W. A. Henderson, J. Raman Spectrosc. 2007, 38, 53-60. Spectroscopic and ab initio characterization of the conformational states of the bis(perfluoroethanesulfonyl) imide anion (BETI"). 

H. Sun, Macromolecules, 26, 5924 (1993). Ab Initio Characterizations of Molecular Structures, Conformation Energies, and Hydrogen-Bonding Properties for Polyurethane Hard Segments. 

Catti M, Valerio G, Dovesi R (1995) Theoretical study of electronic, magnetic, and stractural properties of a-Fc203 (Hematite). Phys Rev B Cond Mat 51 7441-7450 Causa M, Dovesi R, Pisani C, Roetti C (1989) Ab initio characterization of the (0001) and (1010) crystal faces of a-alumina. Surf Sci 215 259-271 Cerius User Guide (1997) Molecular Simulations Inc., San Diego. 

Ceijan CJ, Miller WH (1981) On finding transition states. J Chem Phys 75 2800-2807 Chapman S (1930) A theory of upper-atmosphere ozone. Mem Roy Meteorol Soc 3 103 Civalleri B, Casassa S, Garrone E, Pisani C, Ugliengo, P (1999) Quantum mechanical ab initio characterization of a simple periodic model of the silica surface. J Phys ChemB 103 2165-2171 Clark T, Chandrasekhar J, Spitznagel GW, Schleyer PV (1983) Efficient diffuse function-augmented basis-sets for anion calculations 3. The 3-2H-G basis set for Ist-row elements, Li-F. J Comp Chem 4 294-301... 

Zhou, X.-M., Zhou, Z.-Y., Wu, Q.-Y., Jalbout, A.F., Zhang, N. Reaction of CH302 and H02 Ab initio characterization of dimer structure and vibrational mode analysis for reaction mechanisms. Int. J. Quant. Chem. 106, 514-525 (2006)... 

Rienstra-Kiracofe JC, Allen WD, Schaefer III HF. The C2HS + O2 reaction mechanism high level ab initio characterization. J Phys Chem A 2000 104 9823-40. 

The dispersion energy plays an important role in the stacking of DNA bases thus the HF ab initio method could not be applied to characterize the nature of base stacking. The first comprehensive ab initio characterization of base stacking was... 

Experimental and ab initio characterizations of the 2l( IT) potential minima are given in Table IV. It is difficult to compare the calculations without resolved spin-orbit components to the experimental data since changing from to... 

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