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Vibrational frequency without spin contamination error - Approximately spin projected force constant -.
- Source :
-
AIP Conference Proceedings . Dec2012, Vol. 1504 Issue 1, p879-882. 4p. 2 Diagrams, 3 Charts. - Publication Year :
- 2012
-
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 a singlet molecular oxygen (a1Δg) and a singlet carbene (1A1) are calculated by using the spin projected Hessian (AP Hessian). From those results, we found a significant spin contamination error in calculated frequencies of the singlet CH2 molecule. In addition, the AP method was also effective in calculating of a singlet-triplet energy gap of 1O2. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 0094243X
- Volume :
- 1504
- Issue :
- 1
- Database :
- Academic Search Index
- Journal :
- AIP Conference Proceedings
- Publication Type :
- Conference
- Accession number :
- 84140524
- Full Text :
- https://doi.org/10.1063/1.4771835