Theoretical studies on structures and electronic spectra of linear HC2n+1H+ (n=2–7)

Zhang, Yanxin; Guo, Jia; Zhang, Jinglai

doi:10.1016/j.ijms.2009.12.013

Cited by 9 publications

(20 citation statements)

References 43 publications

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“…Compared with RCCSD(T) results, both B3LYP and CAM-B3LYP predict similar bond lengths for the chains NC 2n+1 N + (n = 1-6), and the character of bond length alternation (BLA) by CAM-B3LYP is significantly notable than those by B3LYP, which in consist with the previous studies on C 2n+1 Cl + (n = 0-4) [37], HC 2n H + (n = 2-8) [38], HC 2n+1 H + (n = 2-7) [39] and polyyne oligomers [40]. In order to get an in-depth understanding on the character of BLA, as reported in the work of bare carbon chains C n [41], the structure of NC 13 N + and NC 14 N + calculated at RCCSD(T)/6-31G ⁄ Table 1 The CASSCF active spaces of NC 2n+1 N + (n = 1-6) at the CASPT2 calculations.…”

Section: The Ground States Geometriessupporting

confidence: 86%

“…In previous studies, the RCCSD(T) method has been performed on the rotational constants of similar carbon chains HC n H + (n = 4-16) [38,39], and the calculations are very accordant with experimental data. Therefore, we carried the same approach with 6-31G ⁄ basis set to calculate the cationic clusters NC 2n+1 N + (n = 1-6), and the results can be seen in Fig.…”

Section: Rotational Constantsmentioning

confidence: 65%

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A theoretical study of electronic spectra in the linear cationic chains NC2n+1N+ (n=1–6)

2011

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Section: The Ground States Geometriessupporting

confidence: 86%

Section: Rotational Constantsmentioning

confidence: 65%

A theoretical study of electronic spectra in the linear cationic chains NC2n+1N+ (n=1–6)

2011

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“…35 Energies of the first excited Ã 2 ⌸ state for n =2-7 have been compared with experimental data for the long-wavelength Ã 2 ⌸ ← X 2 ⌸ transition of these cations. A good agreement is apparent.…”

Section: E Comparison Of the Electronic Transitions Ofmentioning

confidence: 99%

“…The values obtained are f͑Ã ͒ = 7.5ϫ 10 −4 , f͑B ͒ = 7.6ϫ 10 −3 , and f͑C ͒ = 0.022, while calculations give 0.0005, 0.034, and 0.06, respectively. 35 Experiments provide a lower bound to oscillator strengths of cations because losses due to charge neutralization during deposition of the matrix are not taken into account. It is assumed that this can lower f by a factor of ϳ2 as the UV band system of neutral HC 2n+1 H has an intensity comparable to the cationic one in the spectra recorded.…”

Section: ͵ ͑˜͒D˜mentioning

confidence: 99%

Higher energy electronic transitions of HC2n+1H+ (n=2–7) and HC2n+1H (n=4–7) in neon matrices

Fulara

Nagy

Garkusha

et al. 2010

The Journal of Chemical Physics

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Electronic absorption spectra of linear HC 2n+1 H + ͑n =2-7͒ were recorded in 6 K neon matrices following their mass-selective deposition. Four new electronic band systems are identified; the strongest Ẽ 2 ⌸ g/u ← X 2 ⌸ u/g lies in the UV and the second most intense C 2 ⌸ g/u ← X 2 ⌸ u/g is located in the visible range. The known Ã 2 ⌸ g/u ← X 2 ⌸ u/g absorption is an order of magnitude weaker than C 2 ⌸ g/u ← X 2 ⌸ u/g . Transitions to the B and D states are also discussed. The wavelengths of the HC 2n+1 H + ͑n =2-7͒ electronic systems obey a linear relation as a function of the size of the cations, similar to other carbon chains. The B 3 ⌺ u − ← X 3 ⌺ g − transition in the UV of neutral HC 2n+1 H ͑n =4-7͒ has also been identified upon photobleaching of the cations trapped in the matrices.

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“…This is in accordance with our recent studies of HC n H þ cations. [46,47] Incremental binding energies…”

Section: Energy Differencesmentioning

confidence: 99%

Ab initio characterization of size dependence of electronic spectra for linear anionic carbon clusters C_n⁻ (n = 4–17)

2011

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In this article, we determine the ground-state equilibrium geometries of the linear anionic carbon clusters C n- (n = 4-17) by means of the density functional theory B3LYP, CAM-B3LYP, and coupled cluster CCSD(T) calculations, as well as their electronic spectra obtained by the multireference second-order perturbation theory CASPT2 method. These studies indicate that these linear anions possess doublet ²∏(g) or ²∏(u) ground state, and the even-numbered clusters are generally acetylenic, whereas the odd-numbered ones are essentially cumulenic. The energy differences, electron affinities, and incremental binding energies of C n- chains all exhibit a notable tread of parity alternation, with n-even chains being more stable than n-odd ones. In addition, the predicted vertical excitation energies from the ground state to four low-lying excited states are in reasonably good agreement with the available experimental observations, and the calculations for the higher excited electronic transitions can provide accurate information for the experimentalists and spectroscopists. Interestingly, the absorption wavelengths of the 1²∏(u/g) ← X²∏(g/u) transitions of the n-even clusters show a nonlinear trend of exponential growth, whereas those of the n-odd counterparts are found to obey a linear relationship as a function of the chain size, as shown experimentally. Moreover, the absorption wavelengths of the transitions to the higher excited states of C n- series have the similar linear size dependence as well.

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Theoretical studies on structures and electronic spectra of linear HC2n+1H+ (n=2–7)

Cited by 9 publications

References 43 publications

A theoretical study of electronic spectra in the linear cationic chains NC2n+1N+ (n=1–6)

A theoretical study of electronic spectra in the linear cationic chains NC2n+1N+ (n=1–6)

Higher energy electronic transitions of HC2n+1H+ (n=2–7) and HC2n+1H (n=4–7) in neon matrices

Ab initio characterization of size dependence of electronic spectra for linear anionic carbon clusters C_n⁻ (n = 4–17)

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Theoretical studies on structures and electronic spectra of linear HC2n+1H+ (n=2–7)

Cited by 9 publications

References 43 publications

A theoretical study of electronic spectra in the linear cationic chains NC2n+1N+ (n=1–6)

A theoretical study of electronic spectra in the linear cationic chains NC2n+1N+ (n=1–6)

Higher energy electronic transitions of HC2n+1H+ (n=2–7) and HC2n+1H (n=4–7) in neon matrices

Ab initio characterization of size dependence of electronic spectra for linear anionic carbon clusters Cn− (n = 4–17)

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Ab initio characterization of size dependence of electronic spectra for linear anionic carbon clusters C_n⁻ (n = 4–17)