PMID- 20146461
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20100517
LR  - 20100225
IS  - 1520-5215 (Electronic)
IS  - 1089-5639 (Linking)
VI  - 114
IP  - 8
DP  - 2010 Mar 4
TI  - Application of the stabilization method to temporary anion states of pi-ligand 
      transition-metal carbonyls in density functional theory.
PG  - 2920-9
LID - 10.1021/jp9101674 [doi]
AB  - In this paper, density functional theory is used to investigate (benzene)chromium 
      tricarbonyl, (cyclopentadienyl)manganese tricarbonyl, (1,3-butadiene)iron 
      tricarbonyl, and (cyclopentadienyl)cobalt dicarbonyl. For the energies of 
      low-lying temporary anion states, the stabilized Koopmans-based (S-KB) and 
      stabilized Koopmans theorem (S-KT) methods are adopted. Stabilization is 
      accomplished by varying the exponents of appropriate diffuse functions. Results 
      indicate that the calculations of S-KB using PBEPBE and S-KT using CAM-B3LYP are 
      able to yield energies of temporary anion states in good agreement with the 
      experimental values. Furthermore, the ionization potentials can be determined 
      accurately via the Koopmans-based (KB) PBEPBE method.
FAU - Cheng, Hsiu-Yao
AU  - Cheng HY
AD  - Department of Chemistry, Tunghai University, Taichung 40704, Taiwan. 
      hycheng@thu.edu.tw
FAU - Chang, Jung-Tzu
AU  - Chang JT
FAU - Shih, Chun-Chi
AU  - Shih CC
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Phys Chem A
JT  - The journal of physical chemistry. A
JID - 9890903
EDAT- 2010/02/12 06:00
MHDA- 2010/02/12 06:01
CRDT- 2010/02/12 06:00
PHST- 2010/02/12 06:00 [entrez]
PHST- 2010/02/12 06:00 [pubmed]
PHST- 2010/02/12 06:01 [medline]
AID - 10.1021/jp9101674 [doi]
PST - ppublish
SO  - J Phys Chem A. 2010 Mar 4;114(8):2920-9. doi: 10.1021/jp9101674.