H E-state

The E-state and H E-state indices were used by Kellogg et al. to compute field values on a 3D grid superimposed over the molecules [22]. At each grid point w the E-state interaction energy is ... 

Important series of E-state and H E-state descriptors are derived from the atomic E-state values, such as maximum group type E-state, minimum group type E-state,... 

Maw, H.H. and Hall, L.H., E-state modelling of dopamine transporter binding validation of model for small data set, J. Chem. Inf. Comput. Sci., 40, 1270-1275, 2000. 

SHssNH Sum of atom-type H E-states, NH with two single bonds... 

A htial spin poputatioo ratios (relative to infinite temperatu e) for the Combined H + C states... 

Stanley H E 1999 Unsolved mysteries of water In Its liquid and glass states MRS Bull. May 22-30... 

The symmetry argument actually goes beyond the above deterniination of the symmetries of Jahn-Teller active modes, the coefficients of the matrix element expansions in different coordinates are also symmetry determined. Consider, for simplicity, an electronic state of symmetiy in an even-electron molecule with a single threefold axis of symmetry, and choose a representation in which two complex electronic components, e ) = 1/v ( ca) i cb)), and two degenerate complex nuclear coordinate combinations Q = re " each have character T under the C3 operation, where x — The bras e have character x. Since the Hamiltonian operator is totally symmetric, the diagonal matrix elements e H e ) are totally symmetric, while the characters of the off-diagonal elements ezf H e ) are x. Since x = 1, it follows that an expansion of the complex Hamiltonian matrix to quadratic terms in Q. takes the form... 

As shown above in Section UFA, the use of wavepacket dynamics to study non-adiabatic systems is a trivial extension of the methods described for adiabatic systems in Section H E. The equations of motion have the same form, but now there is a wavepacket for each electronic state. The motions of these packets are then coupled by the non-adiabatic terms in the Hamiltonian operator matrix elements. In contrast, the methods in Section II that use trajectories in phase space to represent the time evolution of the nuclear wave function cannot be... 

Point B isa ina.xiiiium along the path from A to C (saddle point). I h e forces on th e atom s are also zero for th is structure. Poin t B rep-resentsa transition state for the Iran sforrn atiori of A to C. 

I Ikcal/mol. From this initial simulation a histogram is constructed which gives the iber of times a state with an energy in the range E to E + 6E is determined. These histo-a values cire stored in an array H( ). Each of the values in this cirray (H(E)) should initially approximate the energy distribution at the temperature Tq ... 

H. E. A. Brbschke, iu R. Bakish, ed., "State of the Art of Pervaporation," iu Proceedings of the Third International Conference on Pervaporation, Namy, France, Bakish Materials Corp., Englewood, N.J., 1988. 

H. E. McGannon, The Making, Shaping and Treating of Steel, 8th ed.. United States Steel Corp., Pittsburgh, Pa., 1964, p. 66. 

H. E. Wessel [Chem. Eng., 59, 209-210 (July 1952)] made a study of the operating-labor requirements in the United States chemical... 

Swain, A. D., and H. E. Guttmann (1983). Handbook of Human Reliability Analysis With Emphasis on Nuclear Power Plant Applications. NUREG/ CR-1278. Washington, DC United States Nuclear Regulatory Commission. 

K02 J.D. Kennedy and W.B. Benedick, Solid State Commun. 5, 53-55 (1967). 67001 H.E. Otto and R. Mikesell, in Proceedings of the First International Conference of the Center for High Energy Rate Forming (Denver Research Institute, University of Denver, Denver, co, 1967, vol. 2) pp. 7.6.1-7.6.46. 

Electrode Potential (E) the difference in electrical potential between an electrode and the electrolyte with which it is in contact. It is best given with reference to the standard hydrogen electrode (S.H.E.), when it is equal in magnitude to the e.m.f. of a cell consisting of the electrode and the S.H.E. (with any liquid-junction potential eliminated). When in such a cell the electrode is the cathode, its electrode potential is positive when the electrode is the anode, its electrode potential is negative. When the species undergoing the reaction are in their standard states, E =, the stan-... 

The global state of the system at any time H E(t) >, is the tensor product of the individual site states, and is therefore a vector in a fc -dimensional tensor product space C ... 

Herzfeld, C. M., and Meijer, P. H. E., Group Theory and Crystal Field Theory, in F. Seitz and D. Turnbull, eds., Solid State Physics, Yol. 12, Academic Press, Mew York, 1961. 

Finally, the electrode potential may affect the overall process by determining the state of oxidation of the electrode surface. It is well known that m aqueous solution a platinum electrode has a bare surface only over the narrow potential range from approximately -t-0-4 V to -tO-8 V versus N.H.E. at more cathodic potentials it is covered by adsorbed hydrogen atoms while at more anodic potentials it is covered by... 

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