Calculated dipole moments for monosubstituted benzenes
β Scribed by Stephen Marriott; Tony Silvestro; Ronald D. Topsom; Charles W. Bock
- Book ID
- 119116857
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 256 KB
- Volume
- 151
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Molecular dipole moments (MDM) of 32 molecules calculated with density functional (DFT) and Hartree-Fock (HF) methods are compared and analyzed. We found that calculations with DFT using a DZVPD (double-zeta plus polarization in valence orbitals and diffuse d functions on heavy atoms) basis set curr
Modern nonempirical calculations of the rotationαvibration spectra of small molecules often use a dipole moment surface computed from a clamped nuclei electronic structure calculation to determine the transition intensities. In this article, an attempt is made to analyze what exactly is involved in