Observation of double-well potential of NaH C 1Σ+ state: Deriving the dissociation energy of its ground state

2018 ◽  
Vol 148 (11) ◽  
pp. 114301 ◽  
Author(s):  
Chia-Ching Chu ◽  
Hsien-Yu Huang ◽  
Thou-Jen Whang ◽  
Chin-Chun Tsai
Keyword(s):  
Dissociation Energy ◽  
Ground State ◽  
Double Well Potential

Reply to comment on “A MRCI PS and CASSCF study of the ground state MgO dissociation energy”

1993 ◽  
Vol 205 (4-5) ◽  
pp. 484-486 ◽  
Author(s):  
I. Garcia Cuesta ◽  
A. Sánchez de Merás ◽  
I. Nebot Gil
Keyword(s):  
Dissociation Energy ◽  
Ground State

Degenerate classical minima and instantons

2021 ◽  
pp. 942-959
Author(s):  
Jean Zinn-Justin
Keyword(s):  
Field Theory ◽  
Ground State ◽  
Stochastic Dynamics ◽  
Minimum Energy ◽  
Two Dimensions ◽  
Quantum Theories ◽  
Four Dimensions ◽  
Quantum Tunnelling ◽  
Charge Conjugation Parity ◽  
Double Well Potential

Instantons play an important role in the following situation: quantum theories corresponding to classical actions that have non-continuously connected degenerate minima. The simplest examples are provided by one-dimensional quantum systems with symmetries and potentials with non-symmetric minima. Classically, the states of minimum energy correspond to a particle sitting at any of the minima of the potential. The position of the particle breaks (spontaneously) the symmetry of the system. By contrast, in quantum mechanics (QM), the modulus of the ground-state wave function is large near all the minima of the potential, as a consequence of barrier penetration effects. Two typical examples illustrate this phenomenon: the double-well potential, and the cosine potential, whose periodic structure is closer to field theory examples. In the context of stochastic dynamics, instantons are related to Arrhenius law. The proof of the existence of instantons relies on an inequality related to supersymmetric structures, and which generalizes to some field theory examples. Again, the presence of instantons again indicates that the classical minima are connected by quantum tunnelling, and that the symmetry between them is not spontaneously broken. Examples of such a situation are provided, in two dimensions, by the charge conjugation parity (CP) (N − 1) models and, in four dimensions, by SU(2) gauge theories.

Band intensity parameters and ground state dissociation energy of CS radical

1982 ◽  
Vol 52 (1) ◽  
pp. 19-23
Author(s):  
M. Ramjee ◽  
M. L. P. Rao ◽  
D. V. K. Rao ◽  
P. T. Rao
Keyword(s):  
Dissociation Energy ◽  
Ground State ◽  
Band Intensity ◽  
Intensity Parameters ◽  
State Dissociation

Spectroscopic determination of the ground-state dissociation energy and isotopic shift of NaD

2017 ◽  
Vol 147 (2) ◽  
pp. 024301 ◽  
Author(s):  
Chia-Ching Chu ◽  
Wei-Fung He ◽  
Rong-Sin Lin ◽  
Yin-Ji Li ◽  
Thou-Jen Whang ◽  
...  
Keyword(s):  
Dissociation Energy ◽  
Ground State ◽  
Isotopic Shift ◽  
Spectroscopic Determination ◽  
State Dissociation

Theoretical Study of the Dissociation and Isomerization of NCS

2003 ◽  
Vol 217 (3) ◽  
pp. 255-264 ◽  
Author(s):  
M. Diehr ◽  
G. Chambaud ◽  
H.-J. Werner
Keyword(s):  
Excited States ◽  
Dissociation Energy ◽  
Ground State ◽  
Spectroscopic Data ◽  
Large Scale ◽  
Theoretical Study ◽  
Ground States ◽  
Electronic Ground State ◽  
Barrier Heights ◽  
Electronic Ground

AbstractLarge scale MRCI calculations have been performed to study the electronic ground state and low-lying excited states of the NCS molecule and its isomers. The isomer CNS is found to be stable and linear. It lies 1.29 eV higher in energy than NCS, while CSN has a much higher energy and is unstable. The dissociation energy of the NCS isomer has been calculated to be 4.25 eV. The isomerization paths between the 2Π ground states of both isomers have been mapped by CASSCF and MRCI calculations. The barriers for the NCS → CNS isomerization in 2A′ and 2A″ symmetry have cyclic forms and the barrier heights have been calculated to be 2.71 eV and 2.44 eV, respectively (MRCI). For both isomers, the collinear dissociation paths to the (diatomic + atom) fragments have been investigated by CASSCF calculations. Spectroscopic data are given for the X2Π ground state and for the A2Σ+ state of CNS. The results are compared with the valence isoelectronic system NCO.

Ground State Potential Energy Curve and Dissociation Energy of MgH†

2007 ◽  
Vol 111 (49) ◽  
pp. 12495-12505 ◽  
Author(s):  
Alireza Shayesteh ◽  
Robert D. E. Henderson ◽  
Robert J. Le Roy ◽  
Peter F. Bernath
Keyword(s):  
Potential Energy ◽  
Dissociation Energy ◽  
Ground State ◽  
Potential Energy Curve ◽  
Energy Curve ◽  
State Potential
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