Discussion Overview
The discussion revolves around finding the normal vibration coordinates of the A1 representation for methane (CH4) in relation to the atomic coordinates of its constituent atoms. Participants explore theoretical and computational approaches to normal mode analysis, including the use of quantum mechanical software.
Discussion Character
- Exploratory
- Technical explanation
- Debate/contested
- Mathematical reasoning
Main Points Raised
- One participant seeks assistance in determining the normal vibration coordinate of the A1 representation using the coordinates of the carbon and hydrogen atoms.
- Another participant suggests using computational software like Gaussian or Molpro for normal mode analysis, noting that manual calculations are complex.
- Several participants agree that CH4 has 9 normal modes, with one participant stating the normal mode representation as A1 + E + T1 + 3T2, indicating one mode of symmetry A1.
- One participant expresses uncertainty about their calculations and seeks confirmation regarding their findings related to the normal mode coordinate Q.
- Another participant admits to a lack of familiarity with the topic but expresses interest in learning and contributing to the calculations.
- Discrepancies arise regarding the symmetry representations, with one participant correcting another about the absence of E2 in the Td group symmetry of CH4.
- Participants share numerical data related to normal coordinates, frequencies, reduced masses, force constants, and infrared intensities, but express difficulty in understanding the information presented.
Areas of Agreement / Disagreement
Participants generally agree on the number of normal modes for CH4 and the presence of the A1 symmetry mode, but there are conflicting views on the specific symmetry representations and the calculations involved. The discussion remains unresolved regarding the correctness of individual calculations and interpretations.
Contextual Notes
Some participants express uncertainty about the definitions of symmetry representations and the calculations involved in determining normal modes. There are indications of missing assumptions and unresolved mathematical steps in the discussion.
...first of all i don't understand by basis representations...But interested to learn from u..how u calculated it...if u have some time..pls reply me...
...let u know...