- Ab Initio Study on the Structure and Energetics of (CO)2
- ㆍ 저자명
- Park. Young-Choon,Lee. Jae-Shin
- ㆍ 간행물명
- Bulletin of the Korean Chemical Society
- ㆍ 권/호정보
- 2005년|26권 9호|pp.1421-1426 (6 pages)
- ㆍ 발행정보
- 대한화학회
- ㆍ 파일정보
- 정기간행물| PDF텍스트
- ㆍ 주제분야
- 기타
The stationary point structures and relative energies between them as well as binding energies of $(CO)_2$ have been investigated at the CCSD(T) level using the correlation-consistent basis sets aug-cc-pVXZ(X=T,Q,5). It is found that while the equilibrium structure corresponds to the C-bonded T-shaped configuration with intermolecular distance of 4.4 $AA$, there exists another minimum, slightly higher in energy ($sim$10 $cm^{-1}$) than the global minimum, corresponding to the O-bonded T-shaped configuration with the intermolecular distance of 3.9 $AA$. The CCSD(T) basis set limit binding energy of $(CO)_2$ is estimated to be 132 $cm^{-1}$.