Calculation of the VIB-rotational state density of polyatomic molecules by adiabatic switching
β Scribed by William P. Reinhardt
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 991 KB
- Volume
- 223
- Category
- Article
- ISSN
- 0022-2860
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π SIMILAR VOLUMES
Configuration interaction (CI) calculations restricted to single excitations with respect to a closed-shell ground state determinant have been performed using modified CI-Hamiltonian matrix elements. Shifted molecular-orbital (MO) eigenvalues from Kohn-Sham density functional theory (DVI') are used
The vertical ionization potentials of nine small molecules were computed by the deMon density functional program and different versions of the transition-state method and the results were compared with earlier calculations and with experiment. The average absolute deviation of the 38 computed ioniza
## Abstract The vibrational corrections and the temperature dependence of the specific rotation of six rigid organic molecules (__Ξ±__βpinene, __Ξ²__βpinene, __cis__βpinane, camphene, camphor, and fenchone) were calculated at three wavelengths using hybrid timeβdependent density functional theory (TD