Quantum chemical studies of Cl- ...HNO complex in the singlet and triplet electronic states

Authors
Latajka, Z Ratajczak, H
Citation
Z. Latajka et H. Ratajczak, Quantum chemical studies of Cl- ...HNO complex in the singlet and triplet electronic states, B POL CHEM, 49(2), 2001, pp. 125-131
Citations number
22
Categorie Soggetti
Chemistry
Journal title
BULLETIN OF THE POLISH ACADEMY OF SCIENCES-CHEMISTRY
ISSN journal
02397285 → ACNP
Volume
49
Issue
2
Year of publication
2001
Pages
125 - 131
Database
ISI
SICI code
0239-7285(2001)49:2<125:QCSOC.>2.0.ZU;2-P
Abstract
The structure and energetics of the hydrogen bonded complex formed between HNO and Cl- in the singlet and triplet states was investigated at the MP2 l evel with 6-31+ G(d, p) basis set. It is shown that the complex is strongly bound. The binding energy of the complex calculated at the MP4(SDTQ)/6-311 ++ G(2d,2p) level is -15.42 kcal/mol for the singlet state and -25.75 kcal/ mol for the triplet state.