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- Title
Approximately spin-projected Hessian for broken symmetry method and stretching frequencies of F<sub>2</sub> and singlet O<sub>2</sub>.
- Authors
Kitagawa, Yasutaka; Saito, Toru; Nakanishi, Yasuyuki; Kataoka, Yusuke; Shoji, Mitsuo; Koizumi, Kenichi; Kawakami, Takashi; Okumura, Mitsutaka; Yamaguchi, Kizashi
- 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 F2 (X1 ∑<STACK>g+</STACK>) and singlet molecular oxygen (a1Δg) are calculated by using the spin-projected Hessian (AP Hessian). In case of F2 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-1, 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 1O2 molecule within the HF method. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
- Subjects
SYMMETRY (Physics); PHOTOSYNTHETIC oxygen evolution; PROPERTIES of matter; PARTICLES (Nuclear physics); DENSITY functionals
- Publication
International Journal of Quantum Chemistry, 2009, Vol 109, Issue 15, p3641
- ISSN
0020-7608
- Publication type
Article
- DOI
10.1002/qua.22407