Large-scale coupled cluster calculations have been carried out for complexes between an argon atom and four different linear cations (HCNH รพ , HC 3 NH รพ , HCCH รพ , and HC 4 H รพ ). The two former closed-shell species have hydrogen-bonded linear forms, with nitrogen acting as proton donor, as the ener
Linear Triplet SiC3 and SiC5: Results of Coupled Cluster Calculations
โ Scribed by Botschwina, Peter; Oswald, Rainer
- Book ID
- 121449572
- Publisher
- Oldenbourg Wissenschaftsverlag
- Year
- 2001
- Tongue
- German
- Weight
- 89 KB
- Volume
- 215
- Category
- Article
- ISSN
- 0942-9352
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๐ SIMILAR VOLUMES
Large-scale coupled cluster calculations have been carried out for the complexes of an argon atom with the linear anions HCC ร and HC ร 4 . In both cases, almost T-shaped structures are energetically favoured. Their equilibrium dissociation energies (D e ) are predicted to be 501(5) and 507(5) cm ร1
A proccdurc IS rcstcd for duectly calcuhtmg ewuatton cncrg~ for spm-conservmg and spm-forlxddcn translnons usmg 3 spm-adapted coupled-cluster based hnear response theory The ewlted states are gencmted from the ground state through 3" evltatlon opcntor S, a combmatlon oivanous nh-np cwlt3tlons of spm