FREQUENCY-DEPENDENT FIRST HYPERPOLARIZABILITIES USING COUPLED-CLUSTERQUADRATIC RESPONSE THEORY

Authors
HATTIG C CHRISTIANSEN O KOCH H JORGENSEN P
Citation
C. Hattig et al., FREQUENCY-DEPENDENT FIRST HYPERPOLARIZABILITIES USING COUPLED-CLUSTERQUADRATIC RESPONSE THEORY, Chemical physics letters, 269(5-6), 1997, pp. 428-434
Citations number
36
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
269
Issue
5-6
Year of publication
1997
Pages
428 - 434
Database
ISI
SICI code
0009-2614(1997)269:5-6<428:FFHUC>2.0.ZU;2-2
Abstract
The first implementation of frequency-dependent hyperpolarizabilities is presented using coupled cluster quadratic response theory. The quad ratic response functions are derived for the coupled cluster model hie rarchy CCS, CC2 and CCSD and implemented for general frequency-depende nt first hyperpolarizabilities. Calculations are performed on the seco nd harmonic generation and the optical rectification hyperpolarizabili ties of FH and the results are compared with experimental results and former theoretical investigations. (C) 1997 Elsevier Science B.V.