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An ab initio study of the transition moments, transition probabilities, and radiative lifetimes of the quartet states of the BeN molecule

✍ Scribed by Orlando Roberto-Neto; Fernando R. Ornellas

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
528 KB
Volume
226
Category
Article
ISSN
0009-2614

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✦ Synopsis

Transition moments for the quartet states of BeN are calculated at the multi-reference single and double excitations configuration interaction level using natural orbitals as one-particle basis and an extended set of 98 contracted Cartesian Gaussians. The large shift of = 1.2 u,, in the equilibrium distance of the state B4C-is mainly responsible for a continuous character of the spectrum in the UV ( z 273 nm) corresponding to B 4Z--X 42-transitions which are expected to be relatively intense as suggested by the magnitude of the transition moment. The A 411-X 42-transitions are expected to occur in the near IR (J. r0 = 956 nm) and to be relatively weak (A,c=5.7 x IO3 s-r) as a result of the small value of the transition moment. Radiative lifetimes for the state A 'IT are estimated to be of the order of 100 ps. For the B 4C--A 41T transition, a maximum intensity in a continuous spectrum in the near UV ( = 330 nm) is also predicted. Since no experimental results are available, comparisons with similar transitions in C: , 0: , and NO are also presented.

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