scholarly journals Resonances of A=4 T=1 isospin triplet states within the ab initio no-core Gamow shell model

2021 ◽  
Vol 104 (2) ◽  
Author(s):  
J. G. Li ◽  
N. Michel ◽  
W. Zuo ◽  
F. R. Xu
Keyword(s):  
Ab Initio ◽  
Shell Model ◽  
Triplet States ◽  
Isospin Triplet

An ab initio study on some low-lying singlet and triplet states of SbO2+ and quartet states of SbO2

2006 ◽  
Vol 429 (4-6) ◽  
pp. 365-370 ◽  
Author(s):  
Edmond P.F. Lee ◽  
John M. Dyke ◽  
Foo-tim Chau ◽  
Wan-ki Chow ◽  
Daniel K.W. Mok
Keyword(s):  
Ab Initio ◽  
Triplet States ◽  
Ab Initio Study ◽  
Singlet And Triplet States

Quantum-Chemical Ab Initio Calculations on Inda- and Thallabenzene (C5H5In and C5H5Tl) and their Structural Isomers η5-C5H5In and η5-C5H5Tl

2018 ◽  
Vol 71 (3) ◽  
pp. 102
Author(s):  
Emma Persoon ◽  
Yuekui Wang ◽  
Gerhard Raabe
Keyword(s):  
Ab Initio ◽  
Quantum Chemical ◽  
Density Functional ◽  
Single Point ◽  
Normal Modes ◽  
Dft Method ◽  
Basis Sets ◽  
Triplet States ◽  
Structural Isomers ◽  
Td Dft

Quantum-chemical ab initio, time-independent, as well as time-dependent density functional theory (TD-DFT) calculations were performed on the so far elusive heterocycles inda- and thallabenzene (C5H5In and C5H5Tl), employing several different methods (MP2, CISD, CCSD, CCSD(T), BD, BD(T), QCISD, QCISD(T), CASSCF, DFT/B3LYP), effective core potentials, and different basis sets. While calculations on the MP2 level predict the ground states of the title compounds to be singlets with the first triplet states between 13 and 15 kcal mol−1 higher in energy, single point calculations with the QCISD(T), CCSD(T), and BD(T) methods at CCSD-optimized structures result in energy differences between the singlet and the triplet states in the range between 0.3 and 2.1 kcal mol−1 in favour of the triplet states. According to a CASSCF(8,8) calculation the triplets are also more stable by about 2.5–2.9 kcal mol−1. Calculations were also performed for the C5v-symmetric η5 structural isomers (cyclopentadienylindium, CpIn, and cyclopentadienylthallium, CpTl, Cp = C5H5) of the title compounds. At the highest level of theory employed in this study, C5H5In is between 79 and 88 kcal mol−1 higher in energy than CpIn, while this energy difference is even larger for thallabenzene where C5H5Tl is energetically between 94 and 102 kcal mol−1 above CpTl. In addition we report on the UV/vis spectra calculated with a TD-DFT method as well as on the spectra of the normal modes of C5H5In and C5H5Tl. Both types of spectra might facilitate identification of the title compounds eventually formed in photolysis or pyrolysis experiments.

scholarly journals THE AB INITIO LARGE-BASIS NO-CORE SHELL MODEL

2005 ◽  
Author(s):  
B. R. BARRETT ◽  
P. NAVRÁTIL ◽  
A. NOGGA ◽  
W. E. ORMAND ◽  
I. STETCU ◽  
...  
Keyword(s):  
Ab Initio ◽  
Shell Model ◽  
Core Shell

scholarly journals Three-cluster dynamics within the ab initio no-core shell model with continuum: How many-body correlations and α clustering shape He6

2018 ◽  
Vol 97 (3) ◽  
Author(s):  
Sofia Quaglioni ◽  
Carolina Romero-Redondo ◽  
Petr Navrátil ◽  
Guillaume Hupin
Keyword(s):  
Ab Initio ◽  
Shell Model ◽  
Core Shell ◽  
Many Body

scholarly journals Ab initio no-core shell model study of B10–14 isotopes with realistic NN interactions

2020 ◽  
Vol 102 (4) ◽  
Author(s):  
Priyanka Choudhary ◽  
Praveen C. Srivastava ◽  
Petr Navrátil
Keyword(s):  
Ab Initio ◽  
Shell Model ◽  
Core Shell ◽  
Model Study

scholarly journals Ab initio calculations on vibronic coupling in the lower triplet states of pyrimidine

1992 ◽  
Vol 114 (24) ◽  
pp. 9544-9551 ◽  
Author(s):  
W. J. Buma ◽  
M. C. J. M. Donckers ◽  
E. J. J. Groenen
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibronic Coupling ◽  
Triplet States

scholarly journals Ab initio translationally invariant nonlocal one-body densities from no-core shell-model theory

2018 ◽  
Vol 97 (2) ◽  
Author(s):  
M. Burrows ◽  
Ch. Elster ◽  
G. Popa ◽  
K. D. Launey ◽  
A. Nogga ◽  
...  
Keyword(s):  
Ab Initio ◽  
Shell Model ◽  
Model Theory ◽  
Core Shell

ROLE OF DEFORMED SYMPLECTIC CONFIGURATIONS in AB INITIO NO-CORE SHELL MODEL RESULTS

2008 ◽  
Author(s):  
T. DYTRYCH ◽  
K. D. SVIRATCHEVA ◽  
C. BAHRI ◽  
J. P. DAAYER ◽  
J. P. VARY
Keyword(s):  
Ab Initio ◽  
Shell Model ◽  
Core Shell
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