✦ LIBER ✦
Calculations of first- and second-order nonlinear molecular hyperpolarizabilities by perturbation methods: I. An efficient method for evaluating time-independent hyperpolarizabilities
✍ Scribed by J. G. Fripiat; C. Barbier; V. P. Bodart; J. M. André
- Publisher
- John Wiley and Sons
- Year
- 1986
- Tongue
- English
- Weight
- 414 KB
- Volume
- 7
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
From a suitable reorganisation of the sum-over-states (SOS) equations of the usual time-independent perturbation theory, recurrent expressions for static polarizability ( a ) and second-( p ) and third-(y) order hyperpolarizabilities are obtained. These expressions are given in a well-adapted way for computer implementation and lead to an efiicient algorithm reducing the computing time by a factor of 50 with respect to a "brute-force" translation of the standard SOS equations.