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Approximately spin-projected Hessian for broken symmetry method and stretching frequencies of F2 and singlet O2.
- Source :
- International Journal of Quantum Chemistry; 2009, Vol. 109 Issue 15, p3641-3648, 8p, 3 Charts, 3 Graphs
- Publication Year :
- 2009
-
Abstract
- An approximate spin projection (AP) method is applied to a second derivative of energy (Hessian) of the broken-symmetry (BS) method in order to eliminate a spin contamination error. Stretching frequencies of F<subscript>2</subscript> (X<superscript>1</superscript> ∑<STACK><subscript>g</subscript><superscript>+</superscript></STACK>) and singlet molecular oxygen (a<superscript>1</superscript>Δ<subscript>g</subscript>) are calculated by using the spin-projected Hessian (AP Hessian). In case of F<subscript>2</subscript> molecule, a potential curve of an unrestricted Hartree-Fock (UHF) method does not have an energy minimum but the stretching frequency can be calculated by the AP UHF method. The difference in the calculated stretching frequencies between a restricted HF (RHF) and the AP UHF methods is 650–700 cm<superscript>-1</superscript>, and indicates that a static correlation correction is a crucial to consider the frequency. On the other hand, we cannot find a significant difference in calculated frequencies of RHF and AP-BS HF in case of <superscript>1</superscript>O<subscript>2</subscript> molecule within the HF method. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009 [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00207608
- Volume :
- 109
- Issue :
- 15
- Database :
- Complementary Index
- Journal :
- International Journal of Quantum Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 44435655
- Full Text :
- https://doi.org/10.1002/qua.22407