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Gas phase ion energetics data

Go To: Top, References, Notes

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

Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to H3P+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)9.869 ± 0.002eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)188.kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity179.5kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
9.87 ± 0.01PIPECORuede, Troxler, et al., 1993LL
9.870 ± 0.002PIBerkowitz, Curtiss, et al., 1986LBLHLM
9.868 ± 0.005PEMaripuu, Reineck, et al., 1983LBLHLM
9.96PEHodges, McDonnell, et al., 1980LLK
10.0EIMorrison and Traeger, 1973LLK
9.96PEPotts and Price, 1972LLK
9.96 ± 0.01PEMaier and Turner, 1972LLK
10.13 ± 0.02PEBranton, Frost, et al., 1970RDSH
9.97 ± 0.02EIMcAllister and Lossing, 1969RDSH
10.28PEFrost, McDowell, et al., 1968RDSH
10.05 ± 0.05EIFehlner and Callen, 1968RDSH
10.10EIHalmann and Platzner, 1967RDSH
10.30 ± 0.10EIHalmann and Platzner, 1967RDSH
9.98PIPrice and Passmore, 1963RDSH
10.59PECowley, Kemp, et al., 1982Vertical value; LBLHLM
10.59 ± 0.05PEDemuth, 1977Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
HP+12.31 ± 0.01H2PIPECORuede, Troxler, et al., 1993LL
HP+12.451 ± 0.005H2PIBerkowitz, Curtiss, et al., 1986LBLHLM
HP+12.491 ± 0.005H2PIBerkowitz, Curtiss, et al., 1986T = 0K; LBLHLM
HP+12.9H2EIMorrison and Traeger, 1973LLK
PH+12.6 ± 0.2H2EIFehlner and Callen, 1968RDSH
PH+12.4 ± 0.2H2EISaalfeld and Svec, 1963RDSH
H2P+13.2 ± 0.1HPIPECORuede, Troxler, et al., 1993LL
H2P+13.36 ± 0.02HPIBerkowitz, Curtiss, et al., 1986LBLHLM
H2P+13.40 ± 0.02HPIBerkowitz, Curtiss, et al., 1986T = 0K; LBLHLM
H2P+13.4HEIMorrison and Traeger, 1973LLK
PH2+13.47 ± 0.05HEIMcAllister and Lossing, 1969RDSH
PH2+13.6HEIMcAllister and Lossing, 1969RDSH
PH2+13.2 ± 0.2HEIFehlner and Callen, 1968RDSH
PH2+13.2 ± 0.2HEISaalfeld and Svec, 1964RDSH
P+16.3 ± 0.1H2+HPIPECORuede, Troxler, et al., 1993LL
P+16.3H2+HEIMorrison and Traeger, 1973LLK
P+16.3H2+HPIMorrison and Traeger, 1973LLK
P+15.9H2+HEIFehlner and Callen, 1968RDSH

De-protonation reactions

H2P- + Hydrogen cation = Phosphine

By formula: H2P- + H+ = H3P

Quantity Value Units Method Reference Comment
Deltar363.8 ± 1.5kcal/molD-EAErvin and Lineberger, 2005gas phase; High level calcns( Curtiss, Raghavachari, et al., 1991, Ricca and Bauschlicher, 1998) give DH ca. 84; B
Deltar370.8 ± 2.1kcal/molG+TSBartmess, Scott, et al., 1979gas phase; The D-EA cycle does not close by 7 kcal/mol. The reason for this discrepancy is not known; value altered from reference due to change in acidity scale; B
Deltar364.3 ± 4.6kcal/molEIAEHalmann and Platzner, 1969gas phase; B
Deltar<366.6 ± 4.6kcal/molEIAEEbinghaus, Kraus, et al., 1964gas phase; B
Deltar365.60kcal/molN/ACheck, Faust, et al., 2001gas phase; MnF5-(q); ; «DELTA»S(EA)=2.9; B
Quantity Value Units Method Reference Comment
Deltar356.4 ± 1.6kcal/molH-TSErvin and Lineberger, 2005gas phase; High level calcns( Curtiss, Raghavachari, et al., 1991, Ricca and Bauschlicher, 1998) give DH ca. 84; B
Deltar363.4 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; The D-EA cycle does not close by 7 kcal/mol. The reason for this discrepancy is not known; value altered from reference due to change in acidity scale; B
Deltar358.70kcal/molN/ACheck, Faust, et al., 2001gas phase; MnF5-(q); ; «DELTA»S(EA)=2.9; B


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

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

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Ruede, Troxler, et al., 1993
Ruede, R.; Troxler, H.; Beglinger, C.; Jungen, M., The dissociation energies of the positive ions NH3+, NF3+, PH3+, PF3+ and PCl3+, Chem. Phys. Lett., 1993, 203, 477. [all data]

Berkowitz, Curtiss, et al., 1986
Berkowitz, J.; Curtiss, L.; Gibson, S.; Greene, J.; Hillhouse, G.; Pople, J., Photoionization mass spectrometric study and Ab initio calculation of ionization and bonding in P-H compounds. Heats of formation, bond energies, and the 3B1-1A1 separation in PH2+, J. Chem. Phys., 1986, 84, 375. [all data]

Maripuu, Reineck, et al., 1983
Maripuu, R.; Reineck, I.; Agren, H.; Nian-Zu, W.; Rong, J.; Veenhuizen, H.; Al-Shamma, S.; Karlsson, L.; Siegbahn, K., The HeI excited electron spectrum of phosphine. An experimental and theoretical study, Mol. Phys., 1983, 48, 1255. [all data]

Hodges, McDonnell, et al., 1980
Hodges, R.V.; McDonnell, T.J.; Beauchamp, J.L., Properties reactions of trimethyl phosphite, trimethyl phosphate, triethyl phosphate, and trimethyl phosphorothionate by ion cyclotron resonance spectroscopy, J. Am. Chem. Soc., 1980, 102, 1327. [all data]

Morrison and Traeger, 1973
Morrison, J.D.; Traeger, J.C., Ionization and dissociation by electron impact. II. NH3 and PH3, Int. J. Mass Spectrom. Ion Phys., 1973, 11, 277. [all data]

Potts and Price, 1972
Potts, A.W.; Price, W.C., Photoelectron spectra and valence shell orbital structures of groups V VI hydrides, Proc. R. Soc. London A:, 1972, 326, 181. [all data]

Maier and Turner, 1972
Maier, J.P.; Turner, D.W., Photoelectron spectroscopy and the geometry of the phosphine and phosphorous trifluoride molecular ions, J. Chem. Soc. Faraday Trans. 2, 1972, 68, 711. [all data]

Branton, Frost, et al., 1970
Branton, G.R.; Frost, D.C.; McDowell, C.A.; Stenhouse, I.A., The photoelectron spectra of phosphine and arsine, Chem. Phys. Lett., 1970, 5, 1. [all data]

McAllister and Lossing, 1969
McAllister, T.; Lossing, F.P., Free radicals by mass spectrometry. XLI. Ionization potential and heat of formation of PH2 radical, J. Phys. Chem., 1969, 73, 2996. [all data]

Frost, McDowell, et al., 1968
Frost, D.C.; McDowell, C.A.; Sandhu, J.S.; Vroom, D.A., 584 A photo-electron spectra of Hg, NH3, PH3, and SF6, Advan. Mass Spectrom., 1968, 4, 781. [all data]

Fehlner and Callen, 1968
Fehlner, T.P.; Callen, R.B., Mass spectrometry of phosphorus hydrides, Advan. Chem. Ser., 1968, 72, 181. [all data]

Halmann and Platzner, 1967
Halmann, M.; Platzner, I., Ion-molecule reactions of phosphine in the mass spectrometer, J. Phys. Chem., 1967, 71, 4522. [all data]

Price and Passmore, 1963
Price, W.C.; Passmore, T.R., [Title unavailable], Faraday Discuss. Chem. Soc., 1963, 35, 232. [all data]

Cowley, Kemp, et al., 1982
Cowley, A.H.; Kemp, R.A.; Lattman, M.; McKee, M.L., Lewis base behavior of methylated and fluorinated phosphines. A photoelectron spectroscopic investigation, Inorg. Chem., 1982, 21, 85. [all data]

Demuth, 1977
Demuth, R., Photoelektronenspektren von einigen Trihalogensilylphosphanen und -arsanen X3SiER2 (X = F, Cl; E = N, P, As; R = H, CH3), Z. Naturforsch. B:, 1977, 32, 1252. [all data]

Saalfeld and Svec, 1963
Saalfeld, F.E.; Svec, H.J., The mass spectra of volatile hydrides. I. The monoelemental hydrides of the group IVB and VB elements, Inorg. Chem., 1963, 2, 46. [all data]

Saalfeld and Svec, 1964
Saalfeld, F.E.; Svec, H.J., Mass spectra of volatile hydrides. III. Silylphosphine, Inorg. Chem., 1964, 3, 1442. [all data]

Ervin and Lineberger, 2005
Ervin, K.M.; Lineberger, W.C., Photoelectron spectroscopy of phosphorus hydride anions, J. Chem. Phys., 2005, 122, 19, 194303, https://doi.org/10.1063/1.1881153 . [all data]

Curtiss, Raghavachari, et al., 1991
Curtiss, L.A.; Raghavachari, K.; Trucks, G.W.; Pople, J.A., Gaussian-2 Theory for Molecular Energies of First- and Second-row Compounds, J. Chem. Phys., 1991, 94, 11, 7221, https://doi.org/10.1063/1.460205 . [all data]

Ricca and Bauschlicher, 1998
Ricca, A.; Bauschlicher, C.W., Jr., Accurate Heats of Formation for PHn, PHn+, and PHn-, Chem. Phys. Lett., 1998, 285, 5-6, 455, https://doi.org/10.1016/S0009-2614(97)01468-1 . [all data]

Bartmess, Scott, et al., 1979
Bartmess, J.E.; Scott, J.A.; McIver, R.T., Jr., The gas phase acidity scale from methanol to phenol, J. Am. Chem. Soc., 1979, 101, 6047. [all data]

Halmann and Platzner, 1969
Halmann, M.; Platzner, I., Negative Ions Produced by Electron Capture in Phosphine, J. Phys. Chem., 1969, 73, 12, 4376, https://doi.org/10.1021/j100846a062 . [all data]

Ebinghaus, Kraus, et al., 1964
Ebinghaus, H.; Kraus, K.; Neuert, H.; Muller-Duysing, W., Negative Ionen durch Elecktronenresonanzeinfang in PH3, AsH3, und SiH4, Z. Naturfor., 1964, 19A, 732. [all data]

Check, Faust, et al., 2001
Check, C.E.; Faust, T.O.; Bailey, J.M.; Wright, B.J.; Gilbert, T.M.; Sunderlin, L.S., Addition of Polarization and Diffuse Functions to the LANL2DZ Basis Set for P-Block Elements, J. Phys. Chem. A,, 2001, 105, 34, 8111, https://doi.org/10.1021/jp011945l . [all data]


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