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CCSD(T) Spectroscopic Constants and an Accurate Equilibrium Structure for HC4F

✍ 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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πŸ“œ SIMILAR VOLUMES


An Accurate Equilibrium Structure and CC
✍ Peter Botschwina πŸ“‚ Article πŸ“… 1999 πŸ› Elsevier Science 🌐 English βš– 42 KB

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).

Equilibrium Structure and Spectroscopic
✍ JΓΌrgen Breidung; Walter Thiel πŸ“‚ Article πŸ“… 1997 πŸ› Elsevier Science 🌐 English βš– 227 KB

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

Equilibrium Structure and Spectroscopic
✍ JΓΌrgen Breidung; Walter Thiel πŸ“‚ Article πŸ“… 2001 πŸ› Elsevier Science 🌐 English βš– 165 KB

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

Equilibrium Structure and Spectroscopic
✍ JΓΌrgen Breidung; Thorsten Hansen; Walter Thiel πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 147 KB

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 ˚and r e (CF) Γ… 1.2835(4) A ˚. Correlated harmonic (CCSD(T)/cc-pVQZ) and anharmonic (