Rotational excitation of C2H- anion in collision with H2

被引:5
作者
Toumi, Insaf [1 ]
Yazidi, Ounaies [1 ,2 ]
Najar, Faouzi [1 ,3 ]
机构
[1] Univ Tunis El Manar, Fac Sci, Lab Spect Atom Mol & Applicat, Tunis 2092, Tunisia
[2] Univ Tunis El Manar, Inst Preparataire Etud Ingenieurs Tunis El Manar, Tunis 2092, Tunisia
[3] Univ Tunis, Inst Preparataire Etud Ingenieurs Tunis, Tunis 1007, Tunisia
关键词
ASTRONOMICAL DETECTION; HYPERFINE EXCITATION; INTERSTELLAR; SCATTERING; ENERGIES; C4H; FINE; C8H; CN;
D O I
10.1039/d1ra00519g
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The discovery of anions in the interstellar medium has shown that they are very reactive species. This gave them great importance in the modeling of the chemical and astrophysical evolution of the interstellar medium. The detection of the first anion C<INF>6</INF>H- followed by the other anions C<INF>4</INF>H-, C<INF>8</INF>H- and CN- in the interstellar medium has encouraged research on other detectable anions. The C<INF>2</INF>H- anion was observed for the first time in the circumstellar envelope of IRC+10216 and in TMC-1. In these cold and low-density regions, precise modeling of the chemical and physical conditions of the observed emission lines requires knowledge of the radiative and collisional excitation rates. We present here the first new two-dimensional Potential Energy Surface (PES) for C<INF>2</INF>H-H<INF>2</INF> interaction. Rotational excitation of the anion by collision with para-H<INF>2</INF>(j<INF>H<INF>2</INF></INF> = 0) is investigated. The PES is obtained in the super-molecular approach based on a single and double excitation coupled cluster method with perturbative contributions from triple excitations (CCSD(T)). In all our calculations, all atoms were described using the augmented correlation-consistent triple zeta (aug-cc-pVTZ) basis sets and bond f unctions. Fully-quantum close-coupling calculations of inelastic integral cross sections are done on a grid of collision energies large enough to ensure converged state-to-state rate coefficients for the 16 first rotational levels of C<INF>2</INF>H- and for temperatures ranging from 5 to 120 K. For this collisional system, rate coefficients exhibit a strong propensity in favor of even Delta j transitions.
引用
收藏
页码:13579 / 13584
页数:6
相关论文
共 45 条
[1]   Search for anions in molecular sources:: C4H- detection in L1527 [J].
Agundez, M. ;
Cernicharo, J. ;
Guelin, M. ;
Gerin, M. ;
McCarthy, M. C. ;
Thaddeus, P. .
ASTRONOMY & ASTROPHYSICS, 2008, 478 (01) :L19-L22
[2]   Astronomical identification of CN-, the smallest observed molecular anion [J].
Agundez, M. ;
Cernicharo, J. ;
Guelin, M. ;
Kahane, C. ;
Roueff, E. ;
Klos, J. ;
Aoiz, F. J. ;
Lique, F. ;
Marcelino, N. ;
Goicoechea, J. R. ;
Garcia, M. Gonzalez ;
Gottlieb, C. A. ;
McCarthy, M. C. ;
Thaddeus, P. .
ASTRONOMY & ASTROPHYSICS, 2010, 517
[3]   THE THEORY OF SCATTERING BY A RIGID ROTATOR [J].
ARTHURS, AM ;
DALGARNO, A .
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1960, 256 (1287) :540-551
[4]   Hyperfine excitation of HCN by H2 at low temperature [J].
Ben Abdallah, D. ;
Najar, F. ;
Jaidane, N. ;
Dumouchel, F. ;
Lique, F. .
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, 2012, 419 (03) :2441-2447
[5]   CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].
BOYS, SF ;
BERNARDI, F .
MOLECULAR PHYSICS, 1970, 19 (04) :553-&
[6]   Detection of the carbon chain negative ion C8H- in TMC-1 [J].
Brunken, S. ;
Gupta, H. ;
Gottlieb, C. A. ;
McCarthy, M. C. ;
Thaddeus, P. .
ASTROPHYSICAL JOURNAL, 2007, 664 (01) :L43-L46
[7]   Laboratory detection of the negative molecular ion CCH- [J].
Brunken, S. ;
Gottlieb, C. A. ;
Gupta, H. ;
McCarthy, M. C. ;
Thaddeus, P. .
ASTRONOMY & ASTROPHYSICS, 2007, 464 (03) :L33-L36
[8]   Astronomical detection of C4H-, the second interstellar anion [J].
Cernicharo, J. ;
Guelin, M. ;
Agundez, M. ;
Kawaguchi, K. ;
McCarthy, M. ;
Thaddeus, P. .
ASTRONOMY & ASTROPHYSICS, 2007, 467 (02) :L37-L40
[9]   DETECTION OF C5N- AND VIBRATIONALLY EXCITED C6H IN IRC+10216 [J].
Cernicharo, J. ;
Guelin, M. ;
Agundez, M. ;
McCarthy, M. C. ;
Thaddeus, P. .
ASTROPHYSICAL JOURNAL LETTERS, 2008, 688 (02) :L83-L86
[10]   COMPLEX COORDINATE CALCULATIONS OF FESHBACH RESONANCE ENERGIES AND WIDTHS FOR A COLLINEAR TRIATOMIC SYSTEM [J].
CHRISTOFFEL, KM ;
BOWMAN, JM .
JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (06) :3952-3958