Hydrogen cyanide: theory and experiment

The equilibrium structures of linear carbon clusters of type C 2 n +1 ( n = 1-4)

“…CCSD(T) calculations with the cc-pCVQZ basis have a tendency to slightly overestimate R e values for multiple CC or CN bonds, for example, R e (CN) of HCN is overestimated by 0.0006 A Ê [14]. Likewise, the CC equilibrium bond length of 1.2037 A Ê calculated for HCCH is longer than the recommended value of Martin et al [14] by 0.0009 A Ê . CCSD(T) calculations with the cc-pCVQZ basis for C 3 yield R e = 1.2946 A Ê , 0.0010 A Ê longer than the above mixed experimental/theoretical value.…”

“…The corresponding equilibrium rotational constant is B e = 2547.7 MHz and it may be compared with an approximate experimental value of 2548.7 MHz [13]. CCSD(T) calculations with the cc-pCVQZ basis have a tendency to slightly overestimate R e values for multiple CC or CN bonds, for example, R e (CN) of HCN is overestimated by 0.0006 A Ê [14]. Likewise, the CC equilibrium bond length of 1.2037 A Ê calculated for HCCH is longer than the recommended value of Martin et al [14] by 0.0009 A Ê .…”

Pulse-train control of multiphoton transitions in anharmonic progressions: Resonance loci and resonance ridges

“…The value l L = 0.2 a.u., adapted from the bend progression of the HCN molecule [25][26][27], is used throughout. Dropping the simplifications in M by including permanent dipole moments and overtone couplings, as e.g.…”

The Bending Vibrational Ladder of H13C15N by Hot Gas Emission Spectroscopy

“…[8] are given in Table 6. In several cases certain constants could be determined for some other isotopomers.…”

“…The spectrum of hydrogen cyanide, HCN, and those of its isotopomers have been measured extensively (2-7) because it is very simple and yet it shows many features that are of interest from a theoretical point of view. The spectrum is also the basis for comparison with ab initio calculations (8) including theoretical dipole moments and HermanWallis coefficients of the HCN isotopomers. The bending mode is of particular interest because of the large-amplitude motion of the proton and also because the bending motion is a direct pathway to the isocyanide isomer, HNC (9).…”