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

• Autorzy: Latajka Z. , Ratajczak H.
• Języki publikacji: EN

Abstrakty

EN

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 level 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.

Słowa kluczowe

EN

PERIODIC HARTREE-FOCK; hydrogen chloride; band structure; density of states; AB INITIO 1234; MOLLER-PLESSET METHOD; hydrogen bond; NITROXYL MOLECULE; SINGLET STATE; triplet state; quantum chemistry

PL

wiązanie wodorowe; nitryl; tryplet; chemia kwantowa

• Wydawca: Centrum Upowszechniania Nauki PAN
• Czasopismo: Bulletin of the Polish Academy of Sciences. Chemistry
• Rocznik: 2001
• Tom: Vol. 49, No. 2
• Strony: 125--131
• Opis fizyczny: Bibliogr. 22 poz.

Twórcy

autor

Latajka Z.

autor

Ratajczak H.

• Faculty of Chemistry, University of Wrocław, F. Joliot-Curie 14, 50-383 Wrocław, Poland