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Relative stability of the3A2,1A2, and1A1 states of phenylnitrene: A difference-dedicated configuration interaction calculation

✍ Scribed by Castell, O.; Garc�a, V. M.; Bo, C.; Caballol, R.

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
573 KB
Volume
17
Category
Article
ISSN
0192-8651

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✦ Synopsis

The relative stability of the 3A2, A,, and 'A, states of phenylnitrene is evaluated by means of ab initio calculations followed by difference-dedicated configuration interaction (DDCI). This approach is based on effective Hamiltonian theory at a low order of perturbation to select rationally the determinants which contribute to the energy difference. The CI space built on this criterion is then treated variationally. The method allows a considerable reduction of the CI space compared with a complete CAS*SDCI calculation (where CAS stands for complete active space). Depending on the concerned energy difference, different model spaces may be chosen, as illustrated in the 3A2 +'A2 and the 3A2 +'Al transitions in phenylnitrene. Since the CI space may reach considerable dimensions, a direct CI algorithm for selected CI spaces, the SCIEL algorithm, has been used to perform the calculations. The results are in excellent agreement with previous calculations and with available experimental data.

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