## IN HONOR OF PROFESSOR HANS B ΓRGER FOR HIS MANY CONTRIBUTIONS TO SCIENCE Correlated ab initio calculations with large basis sets are reported for C 2 Xe. The complex has a linear structure and a considerable dipole moment due to charge transfer from xenon to dicarbon. The CXe interatomic potent
Spectroscopic and ab initio study of an intramolecular charge transfer (ICT) rhodanine derivative
β Scribed by Jayanta Ray; Nabamita Panja; Prasanta K. Nandi; Justin J. Martin; Wayne E. Jones Jr.
- Publisher
- Elsevier Science
- Year
- 2008
- Tongue
- English
- Weight
- 345 KB
- Volume
- 874
- Category
- Article
- ISSN
- 0022-2860
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π SIMILAR VOLUMES
High-level ab initio calculations with large basis sets are reported for dichloroethyne, ClCCCl. Based on CCSD(T)/cc-pVQZ results, an empirically corrected theoretical equilibrium geometry is derived: re(CC) = 1.2025(6) A and re(CCl) = 1.635(5) A. Correlated harmonic (CCSD(T)/cc-pVQZ) and anharmonic
Highly correlated ab initio calculations with large basis sets are reported for difluorovinylidene, F 2 CC. Based on CCSD(T)/aug-cc-pVQZ results and taking core correlation effects properly into account, a reliable theoretical equilibrium geometry is derived: r e (CC) Ο 134.74(10) pm, r e (CF) Ο 131
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The results of an ab initio post-HartreeαFock study of the molecular structures, relative stabilities, and mechanisms of intermolecular proton transfer in isolated and monohydrated cytosine complexes are reported. The geometries of the local minima and transition states were optimized without symmet