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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, Tidigare Institutioner                               , Kemi.ORCID-id: 0000-0003-2673-075X
2001 (engelsk)Inngår i: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 347, nr 03-jan, s. 220-228Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
2001. Vol. 347, nr 03-jan, s. 220-228
Emneord [en]
coupled-cluster method, gaussian-basis sets, excitation-energies, scf method, tetraazatetrahedrane, equation, atoms, n6, ci
Identifikatorer
URN: urn:nbn:se:kth:diva-21037ISI: 000171666900035OAI: oai:DiVA.org:kth-21037DiVA, id: diva2:339734
Merknad
QC 20100525Tilgjengelig fra: 2010-08-10 Laget: 2010-08-10 Sist oppdatert: 2017-12-12bibliografisk kontrollert

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