A first-principles method to model perturbed electronic wavefunctions: the effect of an external homogeneous electric field
Aschi M, Spezia R, Di Nola A, Amadei A
CHEMICAL PHYSICS LETTERS
344 (3-4): 374-380 AUG 24 2001

FULL TEXT

Abstract:

In this Letter, we show that with the use of matrix notation to express the time-independent Schroedinger equation, it is possible to model perturbed electronic wavefunctions. Such a method makes use of first principles of the quantum mechanical theory and hence is rigorous within the only approximation due to the truncation of the perturbed Hamiltonian matrix used. Results show that for three different molecules in vacuo under an electric field, the proposed method provides reliable perturbed electronic wavefunctions at a low computational costs.

KeyWords Plus:

ACRYLONITRILE, MOLECULE, ABINITIO

Addresses:

Amadei A, Univ Roma Tor Vergata, Dept Chem Sci & Technol, Via Ric Sci 1, I-00133 Rome, Italy
Univ Roma Tor Vergata, Dept Chem Sci & Technol, I-00133 Rome, Italy
Univ Aquila, Dept Chem Chem Engn & Mat, I-67010 Coppito, Laquila, Italy
Univ Roma La Sapienza, Dept Chem, I-00185 Rome, Italy