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| Author | Cai, Z.L.; Martin, J.M.L.; François, J.P.; Gijbels, R. | ||||
| Title | Ab initio study of the X2\Sigma+ and A 2\Pi states of the SiN radical | Type | A1 Journal article | ||
Year  |
1996 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
| Volume | 252 | Issue | 5/6 | Pages | 398-404 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The equilibrium bond length, harmonic frequency, first and second order anharmonicity constants, rotational and centrifugal distortion constants, as well as the rotation-vibrational and centrifugal coupling constants for the ground X(2) Sigma(+) and first excited A(2) Pi states of the SiN radical have been calculated at the complete active space SCF (CASSCF), multireference CI (MRCI) and coupled cluster (CCSD(T)) levels using Dunning's correlation-consistent basis sets. The excitation energy of the A(2) Pi State has also been computed at these theoretical levels. Dipole moments of SiN in the X(2) Sigma(+) and A(2) Pi states are given. Our study shows that core correlation must be considered in order to obtain satisfactory accuracy for the spectroscopic constants. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | A1996UJ45000017 | Publication Date | 2003-05-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.897 | Times cited | 28 | Open Access | |
| Notes | Approved | no | |||
| Call Number | UA @ lucian @ c:irua:12328 | Serial | 40 | ||
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