CHARACTERIZATION of the SiC 3 H - anion N. Inostroza 1, M. L. Senent 1 1 Instituto de Estructura de la Materia, C.S.I.C, Departamento de Astrofísica Molecular.

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CHARACTERIZATION of the SiC 3 H - anion N. Inostroza 1, M. L. Senent 1 1 Instituto de Estructura de la Materia, C.S.I.C, Departamento de Astrofísica Molecular e Infrarroja,, Serrano 121 Madrid 28006,España. 2 Columbus, Ohio June, 2010 The 65 th International Symposium on Molecular Spectroscopy

Silicon Carbon Chains: Relevance Chemistry 1)Material Chemistry: Silicon carbon molecules are components of many semiconductor devices. Laboratory detection of small silicon carbon molecules (McCarthy et.al 2003) 2) Molecular Astrophysics: Silicon carbon molecules have been identified in gas phase. (Si is a major constituent of interstellar dust but exist in gas phase)

SiC 3 / C 4 SiC 3 H - isovalent to C 4 H - N.Inostroza, et.al. A&A (2008), C4H- has been one of the first anions detected. Cernicharo, J. et.al, ApJ Neutral C 4 H was detected 20 years early. The hydrogen-bearing silicon carbide radicals SiC n H are isovalent to C n+1 H species. SiC 3 H -

neutral  anion  EaEa CSi (X 3  ) l-CSi - (X 2  + ) c-C 2 Si(X 1 A 1 )2.9587l-C 2 Si - (X 2  ) c-C 3 Si(X 1 A 1 ) l-C 3 Si - (X 2  ) l-C 3 Si (X 3  - ) l-C 4 Si (X 1  + ) l-C 4 Si - (X 2  ) l-C 5 Si (X 3  - ) l-C 5 Si - (X 2  ) l-SiCH (X 2  ) l-SiCH - (X 1  + ) l-SiC 2 H (X 2  ) l-SiC 2 H - (X 3  - ) l-SiC 3 H (X 2  ) l-SiC 3 H - (X 1  + ) l-SiC 4 H (X 2  ) l-SiC 4 H - (X 3  - ) l-SiC 5 H(X 2  )0.5122l-SiC 5 H - (X 1  + )

neutral  anion  EaEa CSi (X 3  ) l-CSi - (X 2  + ) c-C 2 Si(X 1 A 1 )2.9587l-C 2 Si - (X 2  ) c-C 3 Si(X 1 A 1 ) l-C 3 Si - (X 2  ) l-C 3 Si (X 3  - ) l-C 4 Si (X 1  + ) l-C 4 Si - (X 2  ) l-C 5 Si (X 3  - ) l-C 5 Si - (X 2  ) l-SiCH (X 2  ) l-SiCH - (X 1  + ) l-SiC 2 H (X 2  ) l-SiC 2 H - (X 3  - ) l-SiC 3 H (X 2  ) l-SiC 3 H - (X 1  + ) l-SiC 4 H (X 2  ) l-SiC 4 H - (X 3  - ) l-SiC 5 H(X 2  )0.5122l-SiC 5 H - (X 1  + )

neutral  anion  EaEa CSi (X 3  ) l-CSi - (X 2  + ) c-C 2 Si(X 1 A 1 )2.9587l-C 2 Si - (X 2  ) c-C 3 Si(X 1 A 1 ) l-C 3 Si - (X 2  ) l-C 3 Si (X 3  - ) l-C 4 Si (X 1  + ) l-C 4 Si - (X 2  ) l-C 5 Si (X 3  - ) l-C 5 Si - (X 2  ) l-SiCH (X 2  ) l-SiCH - (X 1  + ) l-SiC 2 H (X 2  ) l-SiC 2 H - (X 3  - ) l-SiC 3 H (X 2  ) l-SiC 3 H - (X 1  + ) l-SiC 4 H (X 2  ) l-SiC 4 H - (X 3  - ) l-SiC 5 H(X 2  )0.5122l-SiC 5 H - (X 1  + )

neutral  anion  EaEa CSi (X 3  ) l-CSi - (X 2  + ) c-C 2 Si(X 1 A 1 )2.9587l-C 2 Si - (X 2  ) c-C 3 Si(X 1 A 1 ) l-C 3 Si - (X 2  ) l-C 3 Si (X 3  - ) l-C 4 Si (X 1  + ) l-C 4 Si - (X 2  ) l-C 5 Si (X 3  - ) l-C 5 Si - (X 2  ) l-SiCH (X 2  ) l-SiCH - (X 1  + ) l-SiC 2 H (X 2  ) l-SiC 2 H - (X 3  - ) l-SiC 3 H (X 2  ) l-SiC 3 H - (X 1  + ) l-SiC 4 H (X 2  ) l-SiC 4 H - (X 3  - ) l-SiC 5 H(X 2  )0.5122l-SiC 5 H - (X 1  + )

neutral  anion  EaEa CSi (X 3  ) l-CSi - (X 2  + ) c-C 2 Si(X 1 A 1 )2.9587l-C 2 Si - (X 2  ) c-C 3 Si(X 1 A 1 ) l-C 3 Si - (X 2  ) l-C 3 Si (X 3  - ) l-C 4 Si (X 1  + ) l-C 4 Si - (X 2  ) l-C 5 Si (X 3  - ) l-C 5 Si - (X 2  ) l-SiCH (X 2  ) l-SiCH - (X 1  + ) l-SiC 2 H (X 2  ) l-SiC 2 H - (X 3  - ) l-SiC 3 H (X 2  ) l-SiC 3 H - (X 1  + ) l-SiC 4 H (X 2  ) l-SiC 4 H - (X 3  - ) l-SiC 5 H(X 2  )0.5122l-SiC 5 H - (X 1  + )

neutral  anion  EaEa CSi (X 3  ) l-CSi - (X 2  + ) c-C 2 Si(X 1 A 1 )2.9587l-C 2 Si - (X 2  ) c-C 3 Si(X 1 A 1 ) l-C 3 Si - (X 2  ) l-C 3 Si (X 3  - ) l-C 4 Si (X 1  + ) l-C 4 Si - (X 2  ) l-C 5 Si (X 3  - ) l-C 5 Si - (X 2  ) l-SiCH (X 2  ) l-SiCH - (X 1  + ) l-SiC 2 H (X 2  ) l-SiC 2 H - (X 3  - ) l-SiC 3 H (X 2  ) l-SiC 3 H - (X 1  + ) l-SiC 4 H (X 2  ) l-SiC 4 H - (X 3  - ) l-SiC 5 H(X 2  )0.5122l-SiC 5 H - (X 1  + ) Ea  RCCSD(T)-F12A/aug-cc-pVTZ

neutral  anion  EaEa CSi (X 3  ) l-CSi - (X 2  + ) c-C 2 Si(X 1 A 1 )2.9587l-C 2 Si - (X 2  ) c-C 3 Si(X 1 A 1 ) l-C 3 Si - (X 2  ) l-C 3 Si (X 3  - ) l-C 4 Si (X 1  + ) l-C 4 Si - (X 2  ) l-C 5 Si (X 3  - ) l-C 5 Si - (X 2  ) l-SiCH (X 2  ) l-SiCH - (X 1  + ) l-SiC 2 H (X 2  ) l-SiC 2 H - (X 3  - ) l-SiC 3 H (X 2  ) l-SiC 3 H - (X 1  + ) l-SiC 4 H (X 2  ) l-SiC 4 H - (X 3  - ) l-SiC 5 H(X 2  )0.5122l-SiC 5 H - (X 1  + )

neutral  anion  EaEa CSi (X 3  ) l-CSi - (X 2  + ) c-C 2 Si(X 1 A 1 )2.9587l-C 2 Si - (X 2  ) c-C 3 Si(X 1 A 1 ) l-C 3 Si - (X 2  ) l-C 3 Si (X 3  - ) l-C 4 Si (X 1  + ) l-C 4 Si - (X 2  ) l-C 5 Si (X 3  - ) l-C 5 Si - (X 2  ) l-SiCH (X 2  ) l-SiCH - (X 1  + ) l-SiC 2 H (X 2  ) l-SiC 2 H - (X 3  - ) l-SiC 3 H (X 2  ) l-SiC 3 H - (X 1  + ) l-SiC 4 H (X 2  ) l-SiC 4 H - (X 3  - ) l-SiC 5 H(X 2  )0.5122l-SiC 5 H - (X 1  + )   CASSCF/aug-cc-pVTZ

neutral  anion  EaEa CSi (X 3  ) l-CSi - (X 2  + ) c-C 2 Si(X 1 A 1 )2.9587l-C 2 Si - (X 2  ) c-C 3 Si(X 1 A 1 ) l-C 3 Si - (X 2  ) l-C 3 Si (X 3  - ) l-C 4 Si (X 1  + ) l-C 4 Si - (X 2  ) l-C 5 Si (X 3  - ) l-C 5 Si - (X 2  ) l-SiCH (X 2  ) l-SiCH - (X 1  + ) l-SiC 2 H (X 2  ) l-SiC 2 H - (X 3  - ) l-SiC 3 H (X 2  ) l-SiC 3 H - (X 1  + ) l-SiC 4 H (X 2  ) l-SiC 4 H - (X 3  - ) l-SiC 5 H(X 2  )0.5122l-SiC 5 H - (X 1  + )   CASSCF/aug-cc-pVTZ

neutral  anion  EaEa CSi (X 3  ) l-CSi - (X 2  + ) c-C 2 Si(X 1 A 1 )2.9587l-C 2 Si - (X 2  ) c-C 3 Si(X 1 A 1 ) l-C 3 Si - (X 2  ) l-C 3 Si (X 3  - ) l-C 4 Si (X 1  + ) l-C 4 Si - (X 2  ) l-C 5 Si (X 3  - ) l-C 5 Si - (X 2  ) l-SiCH (X 2  ) l-SiCH - (X 1  + ) l-SiC 2 H (X 2  ) l-SiC 2 H - (X 3  - ) l-SiC 3 H (X 2  ) l-SiC 3 H - (X 1  + ) l-SiC 4 H (X 2  ) l-SiC 4 H - (X 3  - ) l-SiC 5 H(X 2  )0.5122l-SiC 5 H - (X 1  + ) C4H-C4H- C2H-C2H- C6H-C6H-

neutral  anion  EaEa CSi (X 3  ) l-CSi - (X 2  + ) c-C 2 Si(X 1 A 1 )2.9587l-C 2 Si - (X 2  ) c-C 3 Si(X 1 A 1 ) l-C 3 Si - (X 2  ) l-C 3 Si (X 3  - ) l-C 4 Si (X 1  + ) l-C 4 Si - (X 2  ) l-C 5 Si (X 3  - ) l-C 5 Si - (X 2  ) l-SiCH (X 2  ) l-SiCH - (X 1  + ) l-SiC 2 H (X 2  ) l-SiC 2 H - (X 3  - ) l-SiC 3 H (X 2  ) l-SiC 3 H - (X 1  + ) l-SiC 4 H (X 2  ) l-SiC 4 H - (X 3  - ) l-SiC 5 H(X 2  )0.5122l-SiC 5 H - (X 1  + ) C4H-C4H-

Isomers of SiC 3 H - l-SiC 3 H - X 1  + c-SiC 3 H - X 1 A’ l1-SiC 3 H - X 1 A’ c1-SiC 3 H - X 1 A’ c3-SiC 3 H - X 1 A’ l2-SiC 3 H - X 1 A’ c4-SiC 3 H - X 1 A c5-SiC 3 H - X 1 A’ c6-SiC 3 H - X 1 A’ c7-SiC 3 H - X 1 A’ l3-SiC 3 H - X 1 A’ c2-SiC 3 H - X 1 A’

Isomers of SiC 3 H - l-SiC 3 H - X 1  + c-SiC 3 H - X 1 A’ l1-SiC 3 H - X 1 A’ c1-SiC 3 H - X 1 A’ c3-SiC 3 H - X 1 A’ l2-SiC 3 H - X 1 A’ c4-SiC 3 H - X 1 A c5-SiC 3 H - X 1 A’ c6-SiC 3 H - X 1 A’ c7-SiC 3 H - X 1 A’ l3-SiC 3 H - X 1 A’ c2-SiC 3 H - X 1 A’

Isomers of SiC 3 H - l-SiC 3 H - X 1  + Er=0.0 c-SiC 3 H - X 1 A’ Er=1.15 l1-SiC 3 H - X 1 A’ Er=1.70 c1-SiC 3 H - X 1 A’ Er=1.86 c3-SiC 3 H - X 1 A’ Er=1.92 l2-SiC 3 H - X 1 A’ Er=2.04 c4-SiC 3 H - X 1 A Er=2.06 c5-SiC 3 H - X 1 A’ Er=2.14 c6-SiC 3 H - X 1 A’ Er=2.43 c7-SiC 3 H - X 1 A’ Er=2.63 l3-SiC 3 H - X 1 A’ Er=2.80 c2-SiC 3 H - X 1 A’ Er=1.92 RCCSD(T)/CASSCF aug-cc-pVTZ

Isomers of SiC 3 H - l-SiC 3 H - X 1  + Er=0.0 c-SiC 3 H - X 1 A’ Er=1.15 l1-SiC 3 H - X 1 A’ Er=1.70 c1-SiC 3 H - X 1 A’ Er=1.86 RCCSD(T)/CASSCF aug-cc-pVTZ c3-SiC 3 H - X 1 A’ Er=1.92 l2-SiC 3 H - X 1 A’ Er=2.04 c4-SiC 3 H - X 1 A Er=2.06 c5-SiC 3 H - X 1 A’ Er=2.14 c6-SiC 3 H - X 1 A’ Er=2.43 c7-SiC 3 H - X 1 A’ Er=2.63 l3-SiC 3 H - X 1 A’ Er=2.80 c2-SiC 3 H - X 1 A’ Er=1.92

Basis setnana l-SiC 3 H - B e l-SiC 3 D - B e RCCSD(T)-F12A aug-cc-pVTZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV5Z CBS b aug-cc-pCVQZ aug-cc-pCVQZ a) n=number of frozen core orbitals b) CBS =complete basis set ( aug-cc-pV  Z)  = Debyes CASSCF/aug-cc-pV5Z  B e core  17 MHz  B vib  2 MHz B 0 (l-SiC 3 H - )= MHz  B e core = B e (aug-cc-pCVQZ, n=1) - B e (aug-cc-pVQZ, n=8) B 0 = B e CBS +  B e core +  B vib B e =B e CBS + B e 1 (X+1) -3 + B e 2 (X+1) -5 + …… B 0 (l-SiC 3 D - )= MHz Dipole moment and rotational constant

Vertical excitation energies of l-SiC 3 H - Sym Er MRCI Sym E MRCI X2X2 0.0 b 1+1+ 0.0 d 2+2 1 2 1 -2 -1 +4 +3 4 3 -4 3 4 -3 MRCI/aug-cc-pVTZ c) Ea= a.u.; d) Ea= a.u. Ea= 2.70 eV

Vertical excitation energies of l-SiC 3 H - Sym Er MRCI Sym E MRCI X2X2 0.0 b 1+1+ 0.0 d 2+2 1 2 1 -2 -1 +4 +3 4 3 -4 3 4 -3 MRCI/aug-cc-pVTZ c) Ea= a.u.; d) Ea= a.u. Ea= 2.70 eV

Vertical excitation energies of l-SiC 3 H - Sym Er MRCI Sym E MRCI X2X2 0.0 b 1+1+ 0.0 d 2+2 1 2 1 -2 -1 +4 +3 4 3 -4 3 4 -3 MRCI/aug-cc-pVTZ c) Ea= a.u.; d) Ea= a.u. Ea= 2.70 eV

Potential Energy Surface PES Definition of linear angles (Hoy et. al Mol.Phys.1972) RCCSD(T)-F12/ cc-pVTZ-F12 GRID 1409 geometries : Bond distances R ref Å ≥ R ≥ R ref Å Torsional angles  re f o ≥  ≥  re f – 5.0° Planar bending angles=  +5.0º FIT R 2 =1.0,  =0.4 cm -1

Spectroscopic Parameters

Spectroscopic Parameters

Spectroscopic Parameters

Spectroscopic Parameters

Spectroscopic Parameters

Spectroscopic Parameters

Spectroscopic Parameters

Spectroscopic Parameters

Conclusions  The formation of SiC3H - seems to be viable on the basis of our calculations  = Debyes  B 0 = MHz  = Debyes  We hope that the future astronomical observatory ALMA will find our molecule  SiC 3 H is strongly stabilized by electron attachment

ACKNOWLEGMENTS The authors acknowledge the Ministerio de Ciencia e Innovaci ó n of SPAIN for grants (AYA and AYA E/AYA) and also to CESGA for computing facilities. Thank you for your attention !