Title of article :
Dipole moments of open-shell radicals using an analytic linear response approach in the Fock space multi-reference coupled cluster method
Author/Authors :
Ajitha، نويسنده , , D. and Pal، نويسنده , , Sourav، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 1999
Abstract :
We report molecular response properties of open-shell doublet radicals, obtained analytically using Fock space multi-reference coupled-cluster linear response theory wherein the radicals described can be treated as electron-attached states of closed-shell cations. In particular, we report the dipole moments of CH, SiH and NO radicals and the corresponding cations. The results have been compared with finite-field Fock space multi-reference coupled-cluster results using relaxed orbitals as well as those obtained using single-reference coupled cluster based response theory, and with experimental numbers.
Journal title :
Chemical Physics Letters
Journal title :
Chemical Physics Letters