Theoretical calculations of excited state absorption

Citation
P. Cronstrand et al., Theoretical calculations of excited state absorption, PHYS CHEM P, 2(23), 2000, pp. 5357-5363
Citations number
34
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN journal
14639076 → ACNP
Volume
2
Issue
23
Year of publication
2000
Pages
5357 - 5363
Database
ISI
SICI code
1463-9076(2000)2:23<5357:TCOESA>2.0.ZU;2-E
Abstract
Excitation energies and transition dipole moments between excited electroni c states have been calculated using various theoretical methods to investig ate the ability to describe excited state absorption. Quadratic response th eory is used in combination with self-consistent field, multi-configuration al self-consistent field, and coupled-cluster electronic structure methods. The results of these different methods are compared. The set of molecules considered includes lithium hydride, carbon monoxide, formaldehyde, formami de, and sym-tetrazine. For some of the molecules results are also compared with the method of applying linear response theory to an excited state wave function separately optimized by means of the multi-configurational self-co nsistent field method.