ISSN:
1057-9257
Keywords:
first hyperpolarisability
;
sum-over-states (SOS) formalism
;
solvent effect
;
LD/MC approach
;
betaine
;
Chemistry
;
Polymer and Materials Science
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Electrical Engineering, Measurement and Control Technology
,
Physics
Notes:
The static and frequency-dependent first hyperpolarisabilities (β) of three phenoxidepyridinium derivatives and Reichardt's betaine (ET30) have been computed in the gas phase and in aqueous solvent. The sum-over-states formalism is used to calculate individual components of the β-tensors. The solvent effect was included via the Langevin dipole/Monte Carlo (LD/MC) approach. The influence of molecular geometry on the β-tensors of betaine was investigated as well.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
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