Ground state potential curve

Figure 10.5. Schematic of ground-state potential curve for rearrangement of 71 to 72. Four key structures are shown along the path. [Reproduced with permission from P. S. Zuev, R. S. Sheridan, T. V. Albu, D. G. Truhlar, D. A. Hrovat, and W. T. Borden, Science 2003, 299, 867.]...

The ground-state potential curve and dipole-moment function for NO have been recently calculated within a Cl framework.68 Configuration-interaction studies of excited stales have been carried out by Thulslrup.69 An earlier Cl study of the X2ll and A2S,+ states has been reported by Green.70... 

From the fitted t" and r values and approximate //n, the angular frequency harmonic potential has been estimated to be of the order of 1012s-1, which corresponds to a relatively shallow potential surface, and the parameter x() characterizing the initial configuration has been evaluated to be near 0.02 nm. The fact that the experimental data are accounted with a 5-shaped initial distribution can be related to the existence of a steep minimum in the ground-state potential curve, which presents a high barrier between the planar and perpendicular geometries. 

The ground state potential curve (state A, Fig. 7) shows a potential barrier in the vicinity of the excited state minimum. The dotted parts of branches b and c beyond point I correspond to the potential curves of the doubly excited configurations. Going from DHP to I requires an activation energy of 23 kcal/mole which is lowered to ca. 18 kcal/mole if the C.l. depression of state A is taken into account ) Going from cis-stilbene to 1 along the thermal path is very strongly endothermic... 

To illustrate the state-selective photoassociation, we employ a model of the HI molecule incorporating the molecular dipole moment [167] and the ground-state potential curve [168] which is shown in the right-hand panel of Fig. 9. The target state is chosen as the v = 19 vibrational state (indicated by the horizontal line in the figure). The results employing a value of X = —9.0 a.u. are depicted in Fig. 11. Indeed, the population B 19(f) increases (middle panel) and, for longer times,... 

The two-body process populates levels of the state close to (but above) the dissociation limit, while three-body combination populates lower vibrational levels, which emit at smaller internuclear distances and thus at longer wavelengths to the strongly repulsive ground-state potential curve. It should be noted that, in... 

The following is a selection from the theoretical and experimental literature on Bej. Our calculations show that the resulting molecular state is repulsive Bartlett, J. H., Jr, and Furry, W. H., Phys. Rev., 38, 1615 (1931). There is no evidence from this calculation that the ground state of Be- is bound Bender, C. F., and Davidson, E. R., J. Chem. Phys., 47,4972 (1967). Our second order perturtation theory calculations... indicate that the ground state potential curve of Bcj is... 

Calculations at the HF level and with the second-order Moller-Plesset perturbation theory (MP2) yielded a potential curve minimum for the species re = 1.415A, v = 774 cm at the HF level, re = 1.499 A, v = 455 cm at the MP2 level [1] the use of higher orders of the Moller-Plesset perturbation theory yielded a purely repulsive ground-state potential curve for NeN [1, 2]. 

A few quantum-chemical ab initio calculations predicted structure, stability, and some other molecular properties for the ion. SCF, CASSCF, and MRSD Cl calculations with various basis sets up to triple-zeta plus polarization quality gave repulsive potential curves for the ground state X (1cr) (2a) (3cr), energies of -848.9 (SCF) or -872.8 (Cl) kJ/mol, and a zero activation energy for the deprotonation (or exothermic charge-separation) reaction + [3, 4]. On the other hand, ground-state potential curves with a very... 

The ground-state vibrational frequency for nitrogen is 2359 cm . The spacing between the hnes in the rightmost set of lines corresponds to 2150 cm , and the line for the transition from n = 0 to V = 0 is at 15.58 eV. Find the ionization energy from the minimum of the ground-state potential curve to the minimum in the ion curve. 

MCSCF-CI Calculations of Ground-State Potential Curves of LiH, Li2, and F2. 

Figure 6 Plot of the MEP (dotted line) and the vibrationally adiabatic ground-state potential curve as calculated in curvilinear (solid line) and rectilinear (dashed line) coordinates for the H + CH4 reaction.

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