Ab Initio Calculations and Franck–Condon Simulation of the Absorption Spectra of GeCl2 Including Anharmonicity
✍ Scribed by Daniel K. W. Mok; Foo-tim Chau; Edmond P. F. Lee; John M. Dyke
- Publisher
- John Wiley and Sons
- Year
- 2005
- Tongue
- English
- Weight
- 202 KB
- Volume
- 6
- Category
- Article
- ISSN
- 1439-4235
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## Abstract Restricted‐spin coupled‐cluster single‐double plus perturbative triple excitation {RCCSD(T)} potential energy functions (PEFs) of the $ \tilde X $^2^B~2~ state of ScO~2~ and the $ \tilde X $^1^A~1~ state of ScO~2~^−^ were computed, employing the augmented correlation‐consistent polarize
## Abstract Geometry optimization and harmonic vibrational frequencies calculations were carried out on the \documentclass{article}\pagestyle{empty}\begin{document}$\tilde{\hbox{A}}\,{^{1}}\Pi$\end{document} and \documentclass{article}\pagestyle{empty}\begin{document}$\tilde{\hbox{X}}\,{^{1}}\Sigma
## Abstract CCSD(T) and/or CASSCF/MRCI calculations have been carried out on the X̃^1^A′ and Ã^1^A″ states of HGeCl. The fully relativistic effective core potential, ECP10MDF, and associated standard valence basis sets of up to the aug‐cc‐pV5Z quality were employed for Ge. Contributions from core c