Structures and Other Properties of Polyynes and their Isomers: Theoretical and Experimental Results - Polyynes: Synthesis, Properties, and Applications - page 401

TABLE 17.44
SCF Energies, Zero Point Vibrational Energies (ZPVE), and Dipole Moments
of 14O1(s) and 16O1(s) (All This Work)

E SCF (kJ mol 1 ) ZPVE (kJ mol 1 )

Molecule Dipole (debye)

14O1(s) 534.413808 227.01 0.00

16O1(s) 610.592734 252.67 0.00

TABLE 17.45
Three Strongest Vibrational Frequencies of 14O1(s) and
16O1(s) (All This Work)

Molecule F2 F15 F16

14O1(s) 3464 604 604

- [432]R [90]R [89]R

16O1(s) 3464 605 604

- [434]R [90]R [77]R

TABLE 17.46
Selected Values of the UV Absorption Spectra of 14O1(s)

- - - - - - Reference

[102] a l max 295 279 264 252 236

- (1.0) (0.85) (0.48) (0.17) (0.12) -

[102] b l max 297 281 266 253 237

[134] b l max 297 280 268 253 237

[2] d

l max 297 280 268 253 237

[2] a l max 297 280 268 253 237

a In methanol.
b In hexane.
c In n-pentane at 25 C.
d In acetonitrile.
Note:( ): relative intensities.