TABLE 2 CCSD(T)/cc-pVTZ Spectroscopic Constants for C 3 Si 2 a a Harmonic vibrational wavenumbers are quoted in cm Οͺ1 , vibration-rotation coupling constants in MHz, and 1-type doubling constants q t (e) and q t J in MHz and Hz, respectively. b Experimental value: 4.13 MHz (8).
CCSD(T) Spectroscopic Constants and an Accurate Equilibrium Structure for HC4F
β Scribed by Peter Botschwina; Cristina Puzzarini
- Publisher
- Elsevier Science
- Year
- 2001
- Tongue
- English
- Weight
- 89 KB
- Volume
- 208
- Category
- Article
- ISSN
- 0022-2852
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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
Highly correlated ab initio calculations with large basis sets are reported for difluoroethyne, FCCF. Based on CCSD(T)/cc-pVQZ results, a reliable theoretical equilibrium geometry is derived: r e (CC) Γ 1.1860(6) A Λand r e (CF) Γ 1.2835(4) A Λ. Correlated harmonic (CCSD(T)/cc-pVQZ) and anharmonic (