scholarly journals (Dynamics of vibrationally excited polyatomic molecules and their unstable isomers on the electronic ground state potential surface): Progress report

1989 ◽  
Author(s):  
Hai-Lung Dai
Keyword(s):  
Ground State ◽  
Potential Surface ◽  
Polyatomic Molecules ◽  
Progress Report ◽  
Electronic Ground State ◽  
Vibrationally Excited ◽  
State Potential ◽  
Electronic Ground

New analytical model for the ozone electronic ground state potential surface and accurate ab initio vibrational predictions at high energy range

2013 ◽  
Vol 139 (13) ◽  
pp. 134307 ◽  
Author(s):  
Vladimir G. Tyuterev ◽  
Roman V. Kochanov ◽  
Sergey A. Tashkun ◽  
Filip Holka ◽  
Péter G. Szalay
Keyword(s):  
Energy Range ◽  
Ab Initio ◽  
Analytical Model ◽  
Ground State ◽  
Potential Surface ◽  
High Energy ◽  
Electronic Ground State ◽  
State Potential ◽  
Electronic Ground

The Nearly Degenerate Triplet Electronic Ground State Isomers of Lithium Nitroxide

2007 ◽  
Vol 72 (2) ◽  
pp. 129-152 ◽  
Author(s):  
Justin M. Turney ◽  
Henry F. Schaefer
Keyword(s):  
Ground State ◽  
Global Minimum ◽  
Electronic Ground State ◽  
Basis Sets ◽  
Stationary Points ◽  
Mechanical Methods ◽  
State Potential ◽  
Correlation Consistent ◽  
Highly Correlated ◽  
Electronic Ground

The triplet electronic ground state potential energy surface of lithium nitroxide has been systematically investigated using convergent quantum mechanical methods. Equilibrium structures and physical properties for five stationary points (three minima and two transition states) have been determined employing highly correlated coupled cluster theory with four correlation-consistent polarized-valence (cc-pVXZ and aug-cc-pVXZ, X = T and Q) and two core correlation-consistent polarized-valence (cc-pCVXZ, X = T and Q) basis sets. The global minimum, roughly L-shaped Li-O-N, is predicted to lie 6.5 kcal mol-1 below the linear LiON minimum and 2.4 kcal mol-1 below the linear LiON minimum. The barrier to isomerization from the global minimum to LiON was found to be 7.4 kcal mol-1 and with regard to LiNO 6.9 kcal mol-1. The dissociation energies, D0, with respect to Li + NO, have been predicted for all minima and for the global minimum was found to be 34.9 kcal mol-1.

ChemInform Abstract: TRIPLET ELECTRONIC GROUND STATE OF TRIMETHYLENEMETHANE

1974 ◽  
Vol 5 (33) ◽  
pp. no-no
Author(s):  
DAVID R. YARKONY ◽  
HENRY F. III SCHAEFER
Keyword(s):  
Ground State ◽  
Electronic Ground State ◽  
Electronic Ground

Consistent characterization of the electronic ground state of Iron (II) Phthalocyanine from valence and core-shell electron spectroscopy

2021 ◽  
Author(s):  
Jonathan Laurent ◽  
John Bozek ◽  
Marc BRIANT ◽  
Pierre Carcabal ◽  
Denis Cubaynes ◽  
...  
Keyword(s):  
Gas Phase ◽  
Ground State ◽  
Electron Spectroscopy ◽  
Organometallic Compound ◽  
Electronic Ground State ◽  
Core Shell ◽  
Shell Electron ◽  
Phthalocyanine Molecule ◽  
Electronic Ground

We studied the Iron (II) Phthalocyanine molecule in the gas-phase. It is a complex transition organometallic compound, for which, the characterization of its electronic ground state is still debated more...

RKR Potentials of 14N16O and 16OH Molecules in the Electronic Ground State

2020 ◽  
Vol 128 (12) ◽  
pp. 1921-1926
Author(s):  
Yu. G. Borkov ◽  
O. N. Sulakshina ◽  
S. V. Kozlov ◽  
T. I. Velichko
Keyword(s):  
Ground State ◽  
Electronic Ground State ◽  
Electronic Ground
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