Ab initio study on the thermochemistry of diphosphine (P2H4) and diphosphine radical cation (P2H4+.)

被引：9

作者：

Glukhovtsev, MN ^{[1
]}

Bach, RD ^{[1
]}

机构：

[1] UNIV DELAWARE, DEPT CHEM & BIOCHEM, NEWARK, DE 19716 USA

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 265卷 / 3-5期

关键词：

D O I：

10.1016/S0009-2614(96)01470-4

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The G2 calculated heat of formation of diphosphine, Delta H-f298 (H2P-PH2) is 35.3+/-8.3 kJ mol(-1). This is closer to the earlier experimental estimates of 20.9+/-4.2 kJ mol(-1) and 41.4 kJ mol(-1) than to the Delta H-f298 value of 69 kJ mol(-1) given in the widely used compilation of Lias et al. The diphosphine radical cation, H2P-PH2+., has a non-planar C-2h ground state structure and its heat of formation of H2P-PH2+. (Delta H-f298) is 893.2+/-2.0 kJ mol(-1). The adiabatic ionization energy of diphosphine, H2P-PH2, was calculated using G2 theory to be 8.87 eV.

引用

页码：514 / 520

页数：7

共 35 条

[1] 3-ELECTRON BOND [J].

BAIRD, NC .

JOURNAL OF CHEMICAL EDUCATION, 1977, 54 (05) :291-293

[2] OPEN-CHAIN POLYPHOSPHORUS HYDRIDES (PHOSPHANES) [J].

BAUDLER, M ;

GLINKA, K .

CHEMICAL REVIEWS, 1994, 94 (05) :1273-1297

[3] ELECTRON-DIFFRACTION STUDIES OF HYDRIDES SI2H6 AND P2H4 [J].

BEAGLEY, B ;

FREEMAN, JM ;

CONRAD, AR ;

NORTON, BG ;

HOLYWELL, GC ;

MONAGHAN, JJ .

JOURNAL OF MOLECULAR STRUCTURE, 1972, 11 (03) :371-&

[4] PHOTOIONIZATION MASS-SPECTROMETRIC STUDY AND ABINITIO CALCULATIONS OF IONIZATION AND BONDING IN P-H COMPOUNDS - HEATS OF FORMATION, BOND-ENERGIES, AND THE 3B1-1A1 SEPARATION IN PH2 [J].

BERKOWITZ, J ;

CURTISS, LA ;

GIBSON, ST ;

GREENE, JP ;

HILLHOUSE, GL ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (01) :375-384

[5]

BEWS JR, 1983, J MOL STRUC-THEOCHEM, V11, P305, DOI 10.1016/0166-1280(83)80139-0

[6] STRUCTURE OF THE RADICAL RESULTING FROM THE ADDITION OF H ON A P=P BOND - A THEORETICAL AND SINGLE-CRYSTAL ELECTRON-SPIN RESONANCE STUDY [J].

CATTANILORENTE, M ;

GEOFFROY, M .

JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (03) :1498-1503

[7]

Chase Jr. M.W., 1985, J PHYS CHEM REF D S1, V14

[8] THE DIPHOSPHINE RADICAL CATION (P2H4+.) [J].

CLARK, T .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (09) :2597-2599

[9] GAUSSIAN-2 THEORY FOR MOLECULAR-ENERGIES OF 1ST-ROW AND 2ND-ROW COMPOUNDS [J].

CURTISS, LA ;

RAGHAVACHARI, K ;

TRUCKS, GW ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (11) :7221-7230

[10] DEFINITIVE INVESTIGATION OF THE GAS-PHASE 2-CENTER 3-ELECTRON BOND IN [H2S-THEREFORE-SH2](+), [ME(2)S-THEREFORE-SME(2)](+), AND [ET(2)S-THEREFORE-SET(2)](+) - THEORY AND EXPERIMENT [J].

DENG, Y ;

ILLIES, AJ ;

JAMES, MA ;

MCKEE, ML ;

PESCHKE, M .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (01) :420-428

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