In this work we analyze how the choice of the active space in the Ž CASSCF the complete-active-space multiconfiguration self-consistent-field . Ž method and CASPT2 the second-order perturbation theory based on the . CASSCF reference wave function calculations affects the computed potential Ž . energ
✦ LIBER ✦
Hydrogen Transfer vs Proton Transfer in 7-Hydroxy-quinoline·(NH 3 ) 3 : A CASSCF/CASPT2 Study
✍ Scribed by Fernández-Ramos, Antonio; Martínez-Núñez, Emilio; Vázquez, Saulo A.; Ríos, Miguel A.; Estévez, Carlos M.; Merchán, Manuela; Serrano-Andrés, Luis
- Book ID
- 126861492
- Publisher
- American Chemical Society
- Year
- 2007
- Tongue
- English
- Weight
- 113 KB
- Volume
- 111
- Category
- Article
- ISSN
- 1089-5639
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
A CASSCF-CASPT2 study of the excited-sta
✍
For�s, Marta; Adamowicz, Ludwik
📂
Article
📅
1999
🏛
John Wiley and Sons
🌐
English
⚖ 259 KB
👁 2 views
Ab initio study of hydrogen bonds and pr
✍
M. Remko
📂
Article
📅
1989
🏛
Elsevier Science
🌐
English
⚖ 531 KB
Excited state intramolecular proton tran
✍
Sankarlal Ash; Sankar Prasad De; Santanu Pyne; Ajay Misra
📂
Article
📅
2009
🏛
Springer-Verlag
🌐
English
⚖ 318 KB
Carbon−Hydrogen vs Carbon−Carbon Protona
✍
Demeyer, Adelheid; Ceulemans, Jan
📂
Article
📅
2000
🏛
American Chemical Society
🌐
English
⚖ 111 KB
Excited-State Proton Transfer through Wa
✍
Kyrychenko, A.; Waluk, J.
📂
Article
📅
2006
🏛
American Chemical Society
🌐
English
⚖ 351 KB
A transient absorption and two-step lase
✍
Kunihiro Tokumura; Yukari Watanabe; Michiya Itoh
📂
Article
📅
1984
🏛
Elsevier Science
🌐
English
⚖ 369 KB
I-or the 7azaindole dimer (ND) in 3-methylpentane. the metastable ground-state dimeric tautomer generated through an exIted\_state double proton transfer and its subsequent reIaxation was detected by transient absorption and twostep laser excitation fluorescence spectroscopies. The second laser exci