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Ab initio study of the ground state and the first excited state of the rectangular (D-2h) N-4 molecule
KTH, Superseded Departments, Chemistry.ORCID iD: 0000-0003-2673-075X
2001 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 347, no 03-jan, 220-228 p.Article in journal (Refereed) Published
Abstract [en]

The dissociation pathway of D-2h N-4 has been investigated at the CASSCF level of theory. A new C-2v transition state to dissociation was found and characterized on the potential energy surface. The effective barrier of dissociation from D-2h N-4 to 2N(2) is estimated to 6.5 kcal/mol from MR-AQCCNTZ//CAS(12,12)/VTZ calculations. Vertical excitation energies and oscillator strengths for the lowest 20 singlet states of D-2h N-4 have been calculated using the EOM-CCSD method. The geometry of the first excited state B-1(3u), considered as the lowest optically accessible state, has been optimized and characterized at various computational levels. This state might be useful for detection of D-2h N-4 by means of laser-induced fluorescence (LIF) spectroscopy.

Place, publisher, year, edition, pages
2001. Vol. 347, no 03-jan, 220-228 p.
Keyword [en]
coupled-cluster method, gaussian-basis sets, excitation-energies, scf method, tetraazatetrahedrane, equation, atoms, n6, ci
URN: urn:nbn:se:kth:diva-21037ISI: 000171666900035OAI: diva2:339734
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

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