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Ab initio study of four low-lying electronic states of the CCS molecule

✍ Scribed by Z.-L. Cai; X.-G. Zhang; X.-Y. Wang

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
499 KB
Volume
213
Category
Article
ISSN
0009-2614

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✦ Synopsis

The equilibrium geometries, excitation energies, force constants and vibrational frequencies for the low-lying electronic states X %-, a 'A, A 3n and 1 'II of the CCS molecule have been calculated at the MRSDCI level with a double-zeta plus polarization basis set. Our optimized geometric parameters for the ground state X 32-are in good agreement with experimental data. Our calculated vibrational frequencies for the X "Z-and a 'A states are in agreement with previous theoretical results. The electronic transition dipole moment, oscillator strength for the A'II-rX 'Z-transition and radiative lifetime for the A slI state have been calculated.

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