scholarly journals Theoretical study of the dissociation energy and the red and violet band systems of CN

1988 ◽  
Vol 332 ◽  
pp. 531 ◽  
Author(s):  
Charles W., Jr. Bauschlicher ◽  
Stephen R. Langhoff ◽  
Peter R. Taylor
Keyword(s):  
Dissociation Energy ◽  
Theoretical Study ◽  
Violet Band

scholarly journals Theoretical Study of the Dissociation Energy of First-Row Metallocenium Ions

2014 ◽  
Vol 10 (9) ◽  
pp. 3681-3688 ◽  
Author(s):  
Quan Manh Phung ◽  
Steven Vancoillie ◽  
Kristine Pierloot
Keyword(s):  
Dissociation Energy ◽  
Theoretical Study

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.

Benchmark Theoretical Study on the Dissociation Energy of Chlorine

2011 ◽  
Vol 115 (26) ◽  
pp. 7765-7772 ◽  
Author(s):  
József Csontos ◽  
Mihály Kállay
Keyword(s):  
Dissociation Energy ◽  
Theoretical Study

A theoretical study of the dissociation energy of Ni2+ A case of broken symmetry

1996 ◽  
Vol 252 (5-6) ◽  
pp. 405-414 ◽  
Author(s):  
Manuela Merchán ◽  
Rosendo Pou-Amérigo ◽  
Björn O. Roos
Keyword(s):  
Dissociation Energy ◽  
Theoretical Study ◽  
Broken Symmetry

Bond dissociation energy controlled σ-bond metathesis in alkaline-earth-metal hydride catalyzed dehydrocoupling of amines and boranes: a theoretical study

2017 ◽  
Vol 4 (11) ◽  
pp. 1813-1820 ◽  
Author(s):  
Dongdong Xu ◽  
Chunhui Shan ◽  
Yingzi Li ◽  
Xiaotian Qi ◽  
Xiaoling Luo ◽  
...  
Keyword(s):  
Bond Dissociation Energy ◽  
Dissociation Energy ◽  
Metal Hydride ◽  
Bond Energy ◽  
Alkaline Earth ◽  
Theoretical Study ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Bond Dissociation

Alkaline-earth-metal could catalyse the dehydrocoupling procedure of N–H and B–H bond due to the low Ae–H bond energy. The direct σ-bond metathesis procedure is proved to be unfavourable.

Theoretical study on the stability and aromaticity in silapentafulvenes towards triplet ground state species

2020 ◽  
Vol 22 (8) ◽  
pp. 4668-4676 ◽  
Author(s):  
Jiashun Wu ◽  
Alvi Muhammad Rouf ◽  
Yuanyuan Huang ◽  
Danling Zhuang ◽  
Jun Zhu
Keyword(s):  
Bond Dissociation Energy ◽  
Dissociation Energy ◽  
Thermodynamic Stability ◽  
Ground State ◽  
Theoretical Study ◽  
Triplet Ground State ◽  
Bond Dissociation ◽  
The Stability ◽  
Relative Thermodynamic Stability

Aromaticity and bond dissociation energy are the origin of the relative thermodynamic stability of silapentafulvenes and their isomers.

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