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Gas phase thermochemistry data

Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Quantity Value Units Method Reference Comment
Deltafgas152.00kcal/molReviewChase, 1998Data last reviewed in March, 1967
Quantity Value Units Method Reference Comment
gas,1 bar64.022cal/mol*KReviewChase, 1998Data last reviewed in March, 1967

Gas Phase Heat Capacity (Shomate Equation)

Cp° = A + B*t + C*t2 + D*t3 + E/t2
H° − H°298.15= A*t + B*t2/2 + C*t3/3 + D*t4/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t2/2 + D*t3/3 − E/(2*t2) + G
    Cp = heat capacity (cal/mol*K)
    H° = standard enthalpy (kcal/mol)
    S° = standard entropy (cal/mol*K)
    t = temperature (K) / 1000.

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Temperature (K) 298. - 6000.
A 15.03030
B -0.547809
C 0.362888
D -0.037258
E -0.158807
F 147.0080
G 81.46520
H 152.0000
ReferenceChase, 1998
Comment Data last reviewed in March, 1967

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Vibrational and/or electronic energy levels, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
B - John E. Bartmess

Electron affinity determinations

EA (eV) Method Reference Comment
2.400 ± 0.030N/APeppernick, Gunaratne, et al., 2010Stated electron affinity is the Vertical Detachment Energy; B
2.30177 ± 0.00087ZEKEArnold and Neumark, 1994B
2.33LPESKitsopoulos, Chick, et al., 1990B
2.00 ± 0.20LPESCheshnovsky, Yang, et al., 1987EA given is Vertical Detachment Energy. Adiabatic EA est as up to 1 eV smaller; B
<2.60011IMRBMandich, Bondybey, et al., 1987The values from this reference are ca. 0.4-0.8 eV more bound than from other references; B

Ionization energy determinations

IE (eV) Method Reference Comment
8.0 ± 0.3EIDrowart, DeMaria, et al., 1958RDSH

Vibrational and/or electronic energy levels

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Marilyn E. Jacox

State:   G


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

To = 25753 ± 13 T Ne G-X 330 390 Fulara, Freivogel, et al., 1996


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a1 350 T Ne AB Fulara, Freivogel, et al., 1996

State:   F


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

To = 19146 ± 7 Ne F-X 430 540 Fulara, Freivogel, et al., 1996


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a1 360 T Ne AB Fulara, Freivogel, et al., 1996

State:   E


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

To = 17250 ± 6 Ne E-X 530 580 Weltner and McLeod, 1964
Fulara, Freivogel, et al., 1996


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a1 2 Bend 250 T Ne AB Fulara, Freivogel, et al., 1996

State:   C


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

To = 14200 ± 160 gas Kitsopoulos, Chick, et al., 1990
Xu, Taylor, et al., 1998
To = 12839 ± 3 Ne C-X 700 780 Fulara, Freivogel, et al., 1996


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a1 1 Sym. stretch 480 ± 40 gas PE Kitsopoulos, Chick, et al., 1990
1 Sym. stretch 470 T Ne AB Fulara, Freivogel, et al., 1996

State:   B


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

To = 11549 ± 160 gas Xu, Taylor, et al., 1998


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a1 1 Sym. stretch 480 ± 20 gas PE Xu, Taylor, et al., 1998
2 Bend 260 ± 20 gas PE Xu, Taylor, et al., 1998

State:   c


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

To = 8880 ± 80 gas Kitsopoulos, Chick, et al., 1990
Xu, Taylor, et al., 1998


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a1 1 Sym. stretch 480 ± 20 gas PE Xu, Taylor, et al., 1998
2 Bend 260 ± 20 gas PE Xu, Taylor, et al., 1998

State:   b


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

To = 7180 ± 80 gas Kitsopoulos, Chick, et al., 1990
Xu, Taylor, et al., 1998


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a1 1 Sym. stretch 500 ± 20 gas PE Xu, Taylor, et al., 1998

State:   A


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

To = 3630 ± 80 gas Kitsopoulos, Chick, et al., 1990
Winstead, He, et al., 1991
Xu, Taylor, et al., 1998


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

1 Sym. stretch 480 ± 25 gas PE EM Kitsopoulos, Chick, et al., 1990
Winstead, He, et al., 1991

State:   a


 Energy 
 (cm-1
 Med.   Transition   «lambda»min 
 (nm) 
 «lambda»max 
 (nm) 
 References

To = 350 U gas Arnold and Neumark, 1994


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a1' 1 Sym. stretch 501 ± 10 gas TPE Arnold and Neumark, 1994
e' 2 Deformation 337 ± 10 gas EM TPE Kitsopoulos, Chick, et al., 1990
Winstead, He, et al., 1991
Arnold and Neumark, 1994

State:   X


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a1 1 Sym. stretch 550 T Ne IR Li, Van Zee, et al., 1995
1 Sym. stretch 550.6 Ar IR Li, Van Zee, et al., 1995
1 Sym. stretch 546.7 Kr IR Li, Van Zee, et al., 1995
2 Bend 178 ± 11 gas MW McCarthy and Thaddeus, 2003
b2 3 Asym. stretch 525.5 Ne IR Li, Van Zee, et al., 1995
3 Asym. stretch 525.1 Ar IR Li, Van Zee, et al., 1995
3 Asym. stretch 523.1 Kr IR Li, Van Zee, et al., 1995

Additional references: Jacox, 1994, page 67; Jacox, 1998, page 170; Jacox, 2003, page 83; McCarthy and Thaddeus, 2003, 2

Notes

UUpper bound
TTentative assignment or approximate value
oEnergy separation between the v = 0 levels of the excited and electronic ground states.

References

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Vibrational and/or electronic energy levels, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Chase, 1998
Chase, M.W., Jr., NIST-JANAF Themochemical Tables, Fourth Edition, J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]

Peppernick, Gunaratne, et al., 2010
Peppernick, S.J.; Gunaratne, K.D.D.; Sayres, S.G.; Castleman, A.W., Photoelectron imaging of small silicon cluster anions, Si-n- (n=2-7), J. Chem. Phys., 2010, 132, 4, 044302, https://doi.org/10.1063/1.3299271 . [all data]

Arnold and Neumark, 1994
Arnold, C.C.; Neumark, D.M., Threshold Photodetachment Zero-Electron Kinetic Energy Spectroscopy of Si-3(-), J. Chem. Phys., 1994, 100, 3, 1797, https://doi.org/10.1063/1.466532 . [all data]

Kitsopoulos, Chick, et al., 1990
Kitsopoulos, T.N.; Chick, C.J.; Weaver, A.; Neumark, D.M., Vibrationally Resolved Photoelectron Spectra of Si-3- and Si-4-, J. Chem. Phys., 1990, 93, 8, 6108, https://doi.org/10.1063/1.459004 . [all data]

Cheshnovsky, Yang, et al., 1987
Cheshnovsky, O.; Yang, S.H.; Pettiette, C.L.; Craycraft, M.J.; Liu, Y.; Smalley, R.E., Ultraviolet Photoelectron Spectroscopy of Semiconductor Clusters: Silicon and Germanium, Chem. Phys. Lett., 1987, 138, 2-3, 119, https://doi.org/10.1016/0009-2614(87)80353-6 . [all data]

Mandich, Bondybey, et al., 1987
Mandich, M.L.; Bondybey, V.E.; Reents, W.D., Reactive Etching of Positive and Negative Silicon Cluster Ions by Nitrogen Dioxide, J. Chem. Phys., 1987, 86, 7, 4245, https://doi.org/10.1063/1.451885 . [all data]

Drowart, DeMaria, et al., 1958
Drowart, J.; DeMaria, G.; Inghram, M.G., Thermodynamic study of SiC utilizing a mass spectrometer, J. Chem. Phys., 1958, 29, 1015. [all data]

Fulara, Freivogel, et al., 1996
Fulara, J.; Freivogel, P.; Grutter, M.; Maier, J.P., Electronic Absorption Spectra of Si, J. Phys. Chem., 1996, 100, 46, 18042, https://doi.org/10.1021/jp962575h . [all data]

Weltner and McLeod, 1964
Weltner, W., Jr.; McLeod, D., Jr., Spectroscopy of Silicon Carbide and Silicon Vapors Trapped in Neon and Argon Matrices at 4° and 20°K, J. Chem. Phys., 1964, 41, 1, 235, https://doi.org/10.1063/1.1725627 . [all data]

Xu, Taylor, et al., 1998
Xu, C.; Taylor, T.R.; Burton, G.R.; Neumark, D.M., Vibrationally resolved photoelectron spectroscopy of silicon cluster anions Si[sub n][sup -] (n=3--7), J. Chem. Phys., 1998, 108, 4, 1395, https://doi.org/10.1063/1.475511 . [all data]

Winstead, He, et al., 1991
Winstead, C.B.; He, K.X.; Grantier, D.; Hammond, T.; Gole, J.L., Electric-field-enhanced laser-induced plasma spectroscopy of jet-cooled silicon trimer, Chem. Phys. Lett., 1991, 181, 2-3, 222, https://doi.org/10.1016/0009-2614(91)90358-G . [all data]

Li, Van Zee, et al., 1995
Li, S.; Van Zee, R.J.; Weltner, W., Jr.; Raghavachari, K., Si3«58872»Si7. Experimental and theoretical infrared spectra, Chem. Phys. Lett., 1995, 243, 3-4, 275, https://doi.org/10.1016/0009-2614(95)00836-S . [all data]

McCarthy and Thaddeus, 2003
McCarthy, M.; Thaddeus, P., Rotational Spectrum and Structure of Si3, Phys. Rev. Lett., 2003, 90, 21, 213003, https://doi.org/10.1103/PhysRevLett.90.213003 . [all data]

Jacox, 1994
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules, American Chemical Society, Washington, DC, 1994, 464. [all data]

Jacox, 1998
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules: supplement A, J. Phys. Chem. Ref. Data, 1998, 27, 2, 115-393, https://doi.org/10.1063/1.556017 . [all data]

Jacox, 2003
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules: supplement B, J. Phys. Chem. Ref. Data, 2003, 32, 1, 1-441, https://doi.org/10.1063/1.1497629 . [all data]

McCarthy and Thaddeus, 2003, 2
McCarthy, M.; Thaddeus, P., The Radio Spectrum of Si, Astrophys. J. Lett., 2003, 592, 2, L91, https://doi.org/10.1086/375728 . [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References