Examples for SPFIT/SPCAT

The following examples may give a flavor of what one can do with the SPFIT and SPCAT programs. Some README files are in German only. More details, both in English and in German, shall be given in the near future . . .

• diatomic molecules:     CO;     KCl;     CO⁺;     CN;     CH;     SiC;     SH;     CsF  (hyperfine transitions);     IF;     NF, a ¹Δ;     TiO;     NiO;     NH;     OH⁺;     O₂, X ³Σ^–;     NO;    
• linear molecules:     HCP;     HNC;     C₄O;     FeCO;     C₆;     C₃H etc.;     OC³³S  (direct-l-type transitions);     DCN  (with sub-Doppler transitions – including crossovers);    
• symmetric tops:     CH₃CN  (acetonitrile, methyl cyanide);     CH₃CCH  (propyne, methylacetylene);     FClO₃;     FSO₃;    
• asymmetric tops:     H₂COH⁺  (hydroxymethylium, protonated formaldehyde);     H₂CO  (formaldehyde);     H₂S;     DS₂ & HS₂;     OBrO;     NH₂;     SOCl₂;     ClNO₂;     CH₂CHNH₂ (vinylamine);     Ar···SO₂ ;     aGg' ethylene glycol;     ethanethiol;     HD₂⁺;     HCOCN;     NF₂;     CH₂;     D₂O;     c-C₃H₂;     SF₂;     FClO₂ & ClClO₂;     aminoacetonitrile;     CH₂OH;     3-hydroxypropenal;    

• simple examples:     CO;     CO⁺;     HCP;     HNC;     C₄O;     FeCO;     NiO;     C₆;     TiO;     CH₃CCH (propyne, methylacetylene);     H₂COH⁺ (hydroxymethylium, protonated formaldehyde);     DS₂;     Ar···SO₂;     HCOCN;    

• examples with comments in the parameter files or with slightly detailed documentation:     OH⁺;     C₃H etc.;     OBrO;     SOCl₂;     FClO₃;     ClNO₂;     Ar···SO₂ ;     CH₂CHNH₂ (vinylamine);     HCOCN;     NF₂;     SF₂;     aminoacetonitrile;    

• no nucleus with I > 0 considered:     CO;     KCl;     HCP;     HNC;     CH₃CCH (propyne, methylacetylene);     H₂COH⁺ (hydroxymethylium, protonated formaldehyde);     H₂CO  (formaldehyde);     H₂S;     ClNO₂;     CH₂CHNH₂ (vinylamine);     Ar···SO₂ ;     HD₂⁺;     HCOCN;    
• one nucleus with I > 0:     OC³³S  (direct-l-type transitions);     DCN (with sub-Doppler transitions – including crossovers);     CH₃CN  (acetonitrile, methyl cyanide);     HCOCN;     aminoacetonitrile;    
• two nuclei with I > 0:     IF;     CsF  (hyperfine transitions);     SOCl₂;     FClO₃;     D₂O;     SF₂;    

• ¹Δ:     NF, a ¹Δ;    
• ²Σ:     CO⁺;     CN;    
• ³Σ:     C₄O;     FeCO;     NiO;     C₆;     NH;     OH⁺;     O₂, X ³Σ^–;    
• ²Π:     CH;     NO;     SH;     C₃H etc.;    
• ³Π:     SiC;    
• ³Δ:     TiO;    
• symmetric tops:     FSO₃;    
• asymmetric tops:     DS₂ & HS₂;     OBrO;     NH₂;     NF₂;     CH₂;     CH₂OH;    

• examples with tunneling:     CH₂CHNH₂ (vinylamine; tunneling);     Ar···SO₂ (tunneling);     aGg' ethylene glycol (tunneling, Coriolis);     ethanethiol (tunneling, Coriolis);     CH₂OH (tunneling, Coriolis);     3-hydroxypropenal;    

• examples with conventional vibration-rotation interaction:     ClClO₂ (Coriolis);     ClNO₂ (Fermi);     C₃H (Coriolis);     CH₃CCH (Fermi and Corilis);     HD₂⁺ (Coriolis);     aminoacetonitrile (Coriolis);     H₂CS (Coriolis);    

• infrared data used (FIR & MIR & GSCD):     HNC;     DCN;     NH;     OH⁺;     C₆;     SH;     CH₃CCH (propyne, methylacetylene);     H₂S;     NH₂;     ClNO₂;     HD₂⁺;     CH₂;     D₂O;     aminoacetonitrile;    
• more than one vibrational state simultaneously:     KCl;     NO;     OH⁺;     HNC;     DCN;     CN;     SH;     IF;     C₆;     CH₃CCH (propyne, methylacetylene);     ClNO₂;     OBrO;     CH₂CHNH₂ (vinylamine);     Ar···SO₂;     aGg' ethylene glycol;     HD₂⁺;     D₂O;     aminoacetonitrile;    
• more than one isotopic species simultaneously:     KCl;     NO;     OBrO;    
• off-diagonal quadrupole coupling:     SOCl₂;    
• spin-statistics considered:     C₆;     CH₃CCH (propyne, methylacetylene);     FClO₃;     H₂CO (formaldehyde);     H₂S;     OBrO;     NH₂;     ClNO₂;     Ar···SO₂;     aGg' ethylene glycol;     HD₂⁺;     NF₂;     CH₂;     D₂O;     c-C₃H₂;     SF₂;     CH₂OH;     3-hydroxypropenal;    
• hyperfine splitting resolved to different degrees:     DCN;     CH₃CN  (acetonitrile, methyl cyanide);     FClO₃ ;     NH₂;     NH;     OH⁺;     SF₂;    
• fit of hyperfine splittings instead of frequencies:     HCOCN;    
• "Isotopic invariant" fit:     KCl;     NO;    
• Hamiltonian with Euler functions:     CH₂;     D₂O;    
• different reductions and representations:     c-C₃H₂;     FClO₂;