화학공학소재연구정보센터
Chemical Physics Letters, Vol.327, No.5-6, 389-396, 2000
Non-linear optical properties of quasi-one-dimensional periodic systems: consistent theoretical treatment within the crystal orbital method
The concepts of the interaction of a homogeneous electric field with a periodic quasi-one-dimensional system are discussed. The translational periodicity in the presence of the electric field is demostrated using a transformation of the Hamilton operator. The periodic perturbation Hamiltonian is introduced into the ab initio Hartree-Fock crystal orbital method and the generalized hermitian eigenvalue problem is solved with a self-consistent iteration procedure. Calculations of the static polarizability of an infinite water chain as a model and of polyyne are performed and compared with results reported in the literature.