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A Combined Ab Initio/Franck–Condon Study of the ÖX̃ Single-Vibronic-Level Emission Spectrum of CCl2 and the Photodetachment Spectrum of CCl2−

✍ Scribed by John M. Dyke; Edmond P. F. Lee; Daniel K. W. Mok; Foo-tim Chau


Publisher
John Wiley and Sons
Year
2005
Tongue
English
Weight
225 KB
Volume
6
Category
Article
ISSN
1439-4235

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📜 SIMILAR VOLUMES


A combined ab initio and Franck-Condon f
✍ Edmond P. F. Lee; Daniel K. W. Mok; Foo-Tim Chau; John M. Dyke 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 188 KB 👁 1 views

## 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

High-level ab initio calculations on HGe
✍ Daniel K. W. Mok; Foo-Tim Chau; Edmond P. F. Lee; John M. Dyke 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 387 KB

## 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