물리화학 Gaussian
- 최초 등록일
- 2018.11.30
- 최종 저작일
- 2018.10
- 15페이지/ MS 워드
- 가격 4,000원
목차
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본문내용
Unless specified, the units of energy, length and dipole moment are given in hatree, angstroms, and debye, respectively.
1. Perform geometry optimization of the triplet oxygen and singlet oxygen, O_2 uhf/6-31G(d).
From the result, determine which one is lower in energy and discuss the reason using MO diagram.
Also, investigate the bond length and determine which one has the value close to the experimental value (1.208).
Energy / Bond length
Triplet oxygen -149.61790824 a.u. 1.16772 A
Singlet oxygen -149.53299697 a.u. 1.16559 A
The bond length of the triplet oxygen is closer to the experimental value.
Hund’s rule – For a given electron configuration, the term with maximum multiplicity has the lowest energy. The multiplicity is equal to 2S + 1, where S is the total spin angular momentum for all electrons. Therefore, the term with lowest energy is also the term with maximum S.
∴ Triplet oxygen is more stable than the singlet oxygen.
참고 자료
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