What question did this study set out to answer?

Develop and validate a transferable scale factor method to refine ab initio self-consistent-field force constants for predicting experimental vibrational frequencies of small organic molecules.

May 1, 1976Molecular Physics

Application of self-consistent-fieldab initiocalculations to organic molecules

View Full Paper

Ask AI

Bookmark

Develop and validate a transferable scale factor method to refine ab initio self-consistent-field force constants for predicting experimental vibrational frequencies of small organic molecules.
Computed complete general valence force fields for ethane, propane, and cyclopropane via ab initio self-consistent-field calculations using an extended 4-31G basis set.
Optimized six scale factors to adjust theoretical force constants to match experimental frequencies and compared results against STO-3G minimal basis set and INDO calculations.
Calculated 180 vibrational frequencies across ethane, propane, cyclopropane, and their deuterated isotopomers using six transferable scale factors.
Achieved an average deviation between observed and calculated vibrational frequencies of 10.4 cm⁻¹ (0.74%).

Discussion

No takes yet. Share an insight, caveat, or question.

Implication

Computational analysis reveals accurate vibrational frequencies across small hydrocarbons using transferable scale factors, indicating robust ab initio force field modeling.

Cite This Study

Blom et al. (1976) studied this question.

synapsesocial.com/papers/6a157ea6cb801b7f954e9344 https://doi.org/10.1080/00268977600101081

View Full Paper

Ask AI

Bookmark

Implication

Computational analysis reveals accurate vibrational frequencies across small hydrocarbons using transferable scale factors, indicating robust ab initio force field modeling.

Application of self-consistent-fieldab initiocalculations to organic molecules

Key Points

Discussion

Implication

Cite This Study

Application of self-consistent-fieldab initiocalculations to organic molecules

Key Points

Discussion

Implication

Cite This Study

Also Consider

Also Consider