Theoretical study of C_nCl, C_nCl⁺, C_nCl⁻ (n=1–7) clusters

Abstract

A theoretical study of C n Cl, C n Cl + , and C n Cl − (n = 1-7) clusters has been carried out. Predictions for their electronic structures, dipole moments, and vibrational frequencies have been made at the B3LYP/6-311G(d) level. According to our calculations the lowest-lying geometry of all these species (with the only exception of neutral C 3 Cl) is predicted to be either a linear or quasi-linear structure with chlorine located at the end of the carbon chain. C n Cl clusters all have doublet ground states, whereas the anionic clusters, with the only exception of CCl − , all have singlet ground states. For C n Cl + species, n-even clusters have triplet ground states whereas n-odd ones have singlet ground states. An even-odd parity effect (n-even clusters more stable than n-odd ones) is found for both the neutral and anionic species, whereas in the case of the cations the alternation in stability is reversed. The ionization potential (IP) and electron affinity (EA) also exhibit regular variations with the size of the cluster, with n-even clusters having both higher IP and EA than n-odd ones.

The UMIST database for astrochemistry 2006

“…The curves calculated using the latest RATE06 rate coefficients are labelled "RATE06" and "RATE06-dipole" for the non-dipole and dipole versions respectively. The curve labelled "RATE99" uses the rate coefficients for the radiative association of CH Notes: c-C 3 H = 2.4D; HCCCCH = 0D; H 2 C 3 H(propargyl) = 0.14D; H 2 CCCC = 4.1D from Oswald & Botschwina (1995); HCSi from Smith et al (2001); HCS from Ochsenfeld et al (1999); HS 2 from Zhuo et al (1994); CCP from El-Yazal et al (1997); CCl from Largo et al (2001); H 2 SiO from Ma & Schaeffer (1994); CH 2 CN from Gutsev & Adamowicz (1995); SiCH 3 from Kaiser & Osamura (2005); C 3 P from del Rio et al (1996); C 4 P from Yu et al (2005); C 4 S from Pascoli & Lavendry (1998); C 5 N from Botschwina (1996); CnH 2 , n = 5-9, from Maluendes & McLean (1992). …”

Theoretical study of the structures and stabilities of AlCn, AlC, and AlC (n = 1–7) monocyclic clusters

“…As in our previous studies on open-chain C n Cl [17] and AlC n [18] clusters, the relative stability of monocyclic AlC n compounds will be discussed, following the suggestion by Pascoli and Lavendy [15], in terms of the incremental binding energies [25]. The incremental binding energy can be defined as the change in energy accompanying the following process:…”

“…Among them we can mention the work by Lee [11] on C n S compounds as well as the articles by Pascoli and Lavendy reporting theoretical studies on C n S [12] C n S ϩ [13], C n Si ϩ [14], C n P [15], and C n P ϩ [16]. We also recently studied the properties of C n Cl [17] and AlC n [18] clusters, as well as the structure of individual aluminum carbon compounds such as AlC 3 [19] and AlC 3 ϩ [20]. Our previous work on AlC n clusters focused on open-chain isomers, but cyclic structures could also be relevant for this kind of compounds.…”

Geometric structures and electron affinities of chlorine-doped silicon clusters

“…Negishi et al [16][17][18] have produced Si n F À m , Ge n F À m and Ge n Cl À m binary clusters using photoelectron spectroscopy (PES) with a magnetic-bottle-type electron spectrometer, and electron affinities are reported. C n Cl, C n Cl À , and C n Cl þ clusters have been studied theoretically [19] at the B3LYP/ 6-311G(d) level, and a systematic investigation of Si n F À and Si n F (n ¼ 1-7) clusters has been carried out [20] using ab initio MO methods. Han has presented a computational study of the electronic structures of Ge n F À and Ge n Cl À (n ¼ 1-6) clusters [21][22][23] using density functional theory.…”