Diatspec

Diatspec - ν ~ e (cm-1 ) fundamental vibration frequency:...

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Spectroscopically determined properties of selected diatomic molecules in the ground electronic state. a,b (a. From M. Karplus, R. N. Porter, Atoms and Molecules ,W. A. Benjamin, Menlo Park, CA, 1970. Table 7.3.) Molecule ν ~ e (cm -1 ) ν ~ e χ e (cm -1 ) B ~ e (cm -1 ) α ~ e (cm -1 ) D ~ e (cm -1 ) R e (Å) D o (eV) Ground state C 12 H 1 2861.6 64.3 14.457 0.534 14.5 x 10 -4 1.1198 3.47 2 II Cl 35 Cl 35 564.9 4.0 0.2438 0.0017 --- 1.988 2.475 1 Σ g + C 12 O 16 2170.21 13.461 1.9314 0.01749 6.43 x 10 -6 1.1282 11.108 1 Σ + H 1 H 1 4395.2 117.91 60.81 2.993 0.0464 8 0.7417 4.4763 1 Σ g + H 1 Cl 35 2989.74 52.05 10.5909 0.3019 5.32 x 10 -4 1.27460 4.430 1 Σ + Li 7 Li 7 351.44 2.592 0.6727 0.00704 9.8 6 x 10 -6 2.673 1.03 1 Σ g + N 14 N 14 2359.61 14.456 2.010 0.0187 5.8 x 10 -6 1.094 9.756 1 Σ g + N 14 O 16 1904.03 13.97 1.7046 0.0178 ~5 x 10 -6 1.1508 6.49 2 II O 16 O 16 1580.361 12.0730 1.44567 0.01579 4.95 7 x 10 -6 1.20740 5.080 3 Σ g - H 1 F 19 4138.32 89.88 20.9557 0.798 2.151 x 10 -3 0.91680 8 5.869 1 Σ + b From G.Herzberg, Spectra of Diatomic Molecules (Van Nostrand, Princeton, NJ 1950); the data for many other molecules are also listed in this volume.
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Unformatted text preview: ν ~ e (cm-1 ) fundamental vibration frequency: h ν e = hc ν ~ e and the directly observed h ν o = hc ν ~ e – 2hc ν ~ e χ e ν ~ e χ e (cm-1 ) anharmonicity: E υ = h ν e ( υ + 1 / 2 ) – hc ν ~ e χ e ( υ + 1 / 2 ) 2 B ~ e (cm-1 ) rotation constant: B ~ e = h – 4 π µ R 2 e c α ~ e (cm-1 ) vibration-rotation interaction: Coreolis constant: B ~ υ =B ~ e- α ~ e ( υ + 1 / 2 ) D ~ e (cm-1 ) centrifugal distortion: F ~ J = B ~ e J(J+1) – D ~ e [J(J+1)] 2 R e (Å) equilibrium bond length from B ~ e ; compare with R o , vibrationally averaged bond length D o (eV) dissociation energy, D e = D o + 1 / 2 h ν e- 1 / 4 hc ν ~ e χ e or in cm-1 : D ~ e = D ~ o + 1 / 2 ν ~ e- 1 / 4 ν ~ e χ e (but don't confuse with centrifugal distortion)...
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This document was uploaded on 02/22/2012.

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