Accurate Rovibrational Spectroscopic Properties of Cyanogen and Its Isotopomers

Hochlaf, M.

doi:10.1006/jmsp.2001.8346

Cited by 11 publications

(8 citation statements)

References 30 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…These findings are in accord with the earlier HF computations of Scheller et al and the larger coupled cluster treatment . At the CCSD(T)/cc-pVQZ level, the CN and CC bond distances are computed to be 1.161 and 1.388 Å, respectively, which are 0.02 and 0.007 Å, respectively, longer than those presented in Figure for NCCN X̃ 1 Σ g + structure …”

Section: Resultssupporting

confidence: 88%

“…One of the most important clusters is the carbon−nitrogen clusters. Carbon−nitrogen clusters are abundant in interstellar space and in planetary atmospheres, for example, Titan, and have unusual reactivity and thus are difficult to study on earth. − It has also been reported, theoretically, that carbon−nitride films are harder than diamond. − There are several reports of the structure of carbon−nitrogen clusters − where the electronic, vibrational, rotational, and structural properties of small, medium, and large sized carbon−nitrogen clusters are investigated. Briefly, Wang et al performed HF calculations on linear C n N anion clusters and showed that odd- n isomers are much more stable than even- n isomers, in good agreement with the mass spectrometry studies for the lowest-lying linear and cyclic structures.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

A G3 Study of the Structure of Carbon−Nitrogen Nanoclusters

et al. 2010

View full text Add to dashboard Cite

Possible structures of the carbon-nitrogen clusters of the form C(m)N(n) (m = 1-4, n = 1-4, m + n = 2-5) were predicted for the neutral, anion, and cation species in the singlet, doublet, and triplet states, whenever appropriate. The calculations were performed at the G3, MP2(fc)/6-311+G*, and B3LYP/6-311+G* levels of theory. Several molecular properties related to the experimental data--such as the electronic energy, equilibrium geometry, binding energy, HOMO-LUMO gap (HLG), and spin contamination --were calculated. In addition the vertical electron attachment, the adiabatic electron affinity, and vertical ionization energy, of the neutral clusters were calculated. Most of the predicted lowest energy structures were linear, whereas bent structures became more stable with the increase of the cluster size and increase of the number of the N atoms. In most of the predicted lowest energy structures, the N atom prefers the terminal position with acetylenic bond. The calculated BE of the predicted clusters increases with the increase of the cluster size for the neutral and cation clusters but decreases with the increase of the cluster size for the anion clusters. The predicted clusters are characterized by high HLG of about 11 eV on the average, with that of the anion clusters is smaller than that for the neutral and cation clusters. It is concluded then that the anion clusters are less stable than the corresponding neutral and cation clusters. Finally, the N(2) loss reaction is treated.

show abstract

Section: Resultssupporting

confidence: 88%

Section: Introductionmentioning

confidence: 99%

A G3 Study of the Structure of Carbon−Nitrogen Nanoclusters

et al. 2010

View full text Add to dashboard Cite

show abstract

“…The root-mean-square of the fit was less than 10 cm −1 . Readers are referred to refs − for similar treatments of other linear tetratomic molecules, for which close agreement between calculations with accurate experimental data is achieved, further validating our theoretical approach.…”

Section: Methodssupporting

confidence: 68%

Theoretical Spectroscopy of the N₂HAr⁺ Complex

2008

View full text Add to dashboard Cite

The six-dimensional potential energy surface of the electronic ground state of N2HAr+ is determined by ab initio computations at the CCSD(T) level of theory. The potential energy surface is used to derive a set of spectroscopic data for N2HAr+ and N2DAr+ using second order perturbation theory. Full six-dimensional (6-D) rotation-vibration computations are also carried out using an analytical representation of the surface for J=0 and 1, in order to deduce the rovibrational spectra of N2HAr+ and its deuterated isotopomer. Our variationally determined anharmonic wavenumbers differ by less than 15 cm(-1) from the most accurate experimental values. Strong anharmonic resonances are found between the rovibrational levels of both cations even at low energies.

show abstract

“…Details of this procedure can be found in Ref. (20,22). The quartic force field expansion is given in Table 2.…”

Section: Figmentioning

confidence: 99%