31. Jacox ME (1990) Vibrational and electronic energy levels of polyatomic transient molecules.
Supplement 1. J Phys Chem Ref Data 19:1388–1546
32. (a) Jacox ME, Thompson WE (1989) The vibrational spectra of molecular ions in solid neon
CO 2
+ and CO 2
−
. J Chem Phys 91:1410–1416; (b) Jacox ME, Thompson WE (1999) The
vibrational spectra of CO 2
+ , (CO 2 ) 2
+ , CO 2
− and (CO 2 ) 2
− trapped in solid neon. J Chem Phys
110:4487–4496; (c) Zhou M, Andrews L (1999) Infrared spectra of the CO 2
− and C 2 O 4
−
anions in solid argon. J Chem Phys 110:2414–2422
33. (a) Jacox ME, Milligan DE (1974) Vibrational spectrum of CO 2
− in an argon matrix. Chem
Phys Lett 28:163–168; (b) Kafafi ZH, Hauge RH, Billups WE, Margrave JL (1983) Carbon
dioxide activation by lithium metal. 1. Infrared spectra of Li
+ CO 2
−
, Li
+ C 2 O 4
− and Li 2
2+ CO 2
2
− in inert gas matrices. J Am Chem Soc 105:3886–3893; (c) Manceron L, Loutellier A,
Perchard JP (1985) Reduction of carbon dioxide to oxalate by lithium atoms: a matrix
isolation study of the intermediate steps. J Mol Struct 129:115–124; (d) Kafafi ZH,
Hauge RH, Billups WE, Margrave JL (1984) Carbon dioxide activation by alkali metals. 2.
Infrared spectra of M
+ CO 2
− and M 2
2+ CO 2
2− in argon and nitrogen matrices. Inorg Chem
23:177–183; (e) Bencivenni L, D’Alesssio L, Raimondo F, Pelino M (1986) Vibrational
spectra and structure of M(CO 2 ) and M 2 (CO 2 ) 2 molecules. Inorg Chim Acta 121:161–166
34. (a) Kawaguchi K, Yamada C, Hirota E (1985) Diode laser spectroscopy of the CO 2
+ m 3 band
using magnetic field modulation of the discharge plasma. J Chem Phys 82:1174–1177;
(b) Carter S, Handy NC, Rosmus P, Chambaud G (1990) A variational method for the
calculation of spin-rovibronic levels of Renner-Teller triatomic molecules. Mol Phys 71:605–
622; (c) Johnson MA, Rostas J (1995) Vibronic structure of the CO 2
+ ion: reinvestigation of
the antisymmetric stretch vibration in the X, Ã, and B states. Mol Phys 85:839–868
35. (a) Rabalais JW, McDonald JM, Scherr V, McGlynn SP (1971) Electron spectroscopy of
isoelectronic molecueles. II. Linear triatomic groupings containing sixteen valence electrons.
Chem Rev 71:73–108; (b) Spielfieldel A, Feautrier N, Cossart-Magos C, Werner H-J,
Botschwina P (1992) Bent valence states of CO 2 . J Chem Phys 97:8382–8388;
(c) Cossart-Magos C, Launay F, Parkin JE (1992) High resolution absorption spectrum of
CO 2 between 1750 and 2000 Å. 1. Rotational analysis of nine perpendicular-type bands
assigned to a new bent-linear electronic transition. Mol Chem Phys 75:835–856; (d) Wang
Y-G, Wiberg KB, Werstiuk NH (2007) Correlation effects in EOM-CCSD for the excited
states: evaluated by AIM localization index (LI) and delocalization index (DI). J Phys Chem
111:3592–3601; (e) Winter NW, Bender CF, Goddard III WA (1973) Theoretical assignments
of the low-lying electronic states of carbon dioxide. Chem Phys Lett 20:489–492
36. (a) England WB, Ermler WC (1979) Theoretical studies of atmospheric triatomic molecules.
New ab initio results for the
1
P g –
1
Δ u vertical state ordering in CO 2 . J Chem Phys 70:1711–
1719; (b) Spielfeldel A, Feautrier N, Chambaud G, Rosmus P, Werner H-J (1993) The first
dipole-allowed electronic transition of 1
1
R u
+ − X
1
R g
+ of CO 2 . Chem Phys Lett 216:162–166;
(c) Buenker RJ, Honigmann M, Liebermann H-P, Kimura M (2003) Theoretical study of the
electronic structure of carbon dioxide: bending potential curves and generalized oscillator
strengths. J Chem Phys 113:1046–1054; (d) Wiberg KB, Wang Y-G, de Oliveira AE,
Perera SA, Vaccaro PH (2005) Comparison of CIS and EOM-CCSD-calculated adiabatic
excited states structures. Change in charge density on going to adiabatic excited states. J Phys
Chem 109:466–477
37. (a) Lasettre EN, Skerbele A, Dillon MA, Ross KJ (1968) High-resolution study of
electron-impact spectra at kinetic energies between 33 and 100 eV and scattering angles to
16°. J Chem Phys 48:5066–5097; (b) McDiarmid R, Doering JP (1984) Electronic excited
states of CO 2 : an electron impact investigation. J Chem Phys 80:648–656; (c) Chan WF,
Cooper G, Brion CE (1993) The electronic spectrum of carbon dioxide. Discrete and
continuum photoabsorption oscillator strengths (6–203 eV). Chem Phys 178:401–413
38. Eiseman Jr BJ, Harris L (1932) The transmission of liquid carbon dioxide. J Am Chem Soc
54:1782–1784
120
7 Properties of the Carbon Dioxide Molecule
Supplement 1. J Phys Chem Ref Data 19:1388–1546
32. (a) Jacox ME, Thompson WE (1989) The vibrational spectra of molecular ions in solid neon
CO 2
+ and CO 2
−
. J Chem Phys 91:1410–1416; (b) Jacox ME, Thompson WE (1999) The
vibrational spectra of CO 2
+ , (CO 2 ) 2
+ , CO 2
− and (CO 2 ) 2
− trapped in solid neon. J Chem Phys
110:4487–4496; (c) Zhou M, Andrews L (1999) Infrared spectra of the CO 2
− and C 2 O 4
−
anions in solid argon. J Chem Phys 110:2414–2422
33. (a) Jacox ME, Milligan DE (1974) Vibrational spectrum of CO 2
− in an argon matrix. Chem
Phys Lett 28:163–168; (b) Kafafi ZH, Hauge RH, Billups WE, Margrave JL (1983) Carbon
dioxide activation by lithium metal. 1. Infrared spectra of Li
+ CO 2
−
, Li
+ C 2 O 4
− and Li 2
2+ CO 2
2
− in inert gas matrices. J Am Chem Soc 105:3886–3893; (c) Manceron L, Loutellier A,
Perchard JP (1985) Reduction of carbon dioxide to oxalate by lithium atoms: a matrix
isolation study of the intermediate steps. J Mol Struct 129:115–124; (d) Kafafi ZH,
Hauge RH, Billups WE, Margrave JL (1984) Carbon dioxide activation by alkali metals. 2.
Infrared spectra of M
+ CO 2
− and M 2
2+ CO 2
2− in argon and nitrogen matrices. Inorg Chem
23:177–183; (e) Bencivenni L, D’Alesssio L, Raimondo F, Pelino M (1986) Vibrational
spectra and structure of M(CO 2 ) and M 2 (CO 2 ) 2 molecules. Inorg Chim Acta 121:161–166
34. (a) Kawaguchi K, Yamada C, Hirota E (1985) Diode laser spectroscopy of the CO 2
+ m 3 band
using magnetic field modulation of the discharge plasma. J Chem Phys 82:1174–1177;
(b) Carter S, Handy NC, Rosmus P, Chambaud G (1990) A variational method for the
calculation of spin-rovibronic levels of Renner-Teller triatomic molecules. Mol Phys 71:605–
622; (c) Johnson MA, Rostas J (1995) Vibronic structure of the CO 2
+ ion: reinvestigation of
the antisymmetric stretch vibration in the X, Ã, and B states. Mol Phys 85:839–868
35. (a) Rabalais JW, McDonald JM, Scherr V, McGlynn SP (1971) Electron spectroscopy of
isoelectronic molecueles. II. Linear triatomic groupings containing sixteen valence electrons.
Chem Rev 71:73–108; (b) Spielfieldel A, Feautrier N, Cossart-Magos C, Werner H-J,
Botschwina P (1992) Bent valence states of CO 2 . J Chem Phys 97:8382–8388;
(c) Cossart-Magos C, Launay F, Parkin JE (1992) High resolution absorption spectrum of
CO 2 between 1750 and 2000 Å. 1. Rotational analysis of nine perpendicular-type bands
assigned to a new bent-linear electronic transition. Mol Chem Phys 75:835–856; (d) Wang
Y-G, Wiberg KB, Werstiuk NH (2007) Correlation effects in EOM-CCSD for the excited
states: evaluated by AIM localization index (LI) and delocalization index (DI). J Phys Chem
111:3592–3601; (e) Winter NW, Bender CF, Goddard III WA (1973) Theoretical assignments
of the low-lying electronic states of carbon dioxide. Chem Phys Lett 20:489–492
36. (a) England WB, Ermler WC (1979) Theoretical studies of atmospheric triatomic molecules.
New ab initio results for the
1
P g –
1
Δ u vertical state ordering in CO 2 . J Chem Phys 70:1711–
1719; (b) Spielfeldel A, Feautrier N, Chambaud G, Rosmus P, Werner H-J (1993) The first
dipole-allowed electronic transition of 1
1
R u
+ − X
1
R g
+ of CO 2 . Chem Phys Lett 216:162–166;
(c) Buenker RJ, Honigmann M, Liebermann H-P, Kimura M (2003) Theoretical study of the
electronic structure of carbon dioxide: bending potential curves and generalized oscillator
strengths. J Chem Phys 113:1046–1054; (d) Wiberg KB, Wang Y-G, de Oliveira AE,
Perera SA, Vaccaro PH (2005) Comparison of CIS and EOM-CCSD-calculated adiabatic
excited states structures. Change in charge density on going to adiabatic excited states. J Phys
Chem 109:466–477
37. (a) Lasettre EN, Skerbele A, Dillon MA, Ross KJ (1968) High-resolution study of
electron-impact spectra at kinetic energies between 33 and 100 eV and scattering angles to
16°. J Chem Phys 48:5066–5097; (b) McDiarmid R, Doering JP (1984) Electronic excited
states of CO 2 : an electron impact investigation. J Chem Phys 80:648–656; (c) Chan WF,
Cooper G, Brion CE (1993) The electronic spectrum of carbon dioxide. Discrete and
continuum photoabsorption oscillator strengths (6–203 eV). Chem Phys 178:401–413
38. Eiseman Jr BJ, Harris L (1932) The transmission of liquid carbon dioxide. J Am Chem Soc
54:1782–1784
120
7 Properties of the Carbon Dioxide Molecule