HEAT OF FORMATION OF CH2OH AND D0(H-CH2OH)

被引:66
作者
RUSCIC, B [1 ]
BERKOWITZ, J [1 ]
机构
[1] ARGONNE NATL LAB,DIV CHEM,ARGONNE,IL 60439
关键词
D O I
10.1021/j100146a018
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 appearance potential (AP) of CH2OH+ from CH3OH has been reexamined by photoionization mass spectrometry, using higher resolution, better statistics, and a more extensive analysis. The result, AP(CH2-OH+/CH3OH) = 11.649 +/- 0.003 eV, when combined with IP(CH2OH) = 7.549 +/- 0.006 eV, yields D0(H-CH2OH) = 395.6 +/- 0.6 kJ/mol. Other quantities which can be derived from this value include D298, DELTAH(f)-degrees (CH2OH) at 0 and 298 K and the proton affinity of CH2O. A prior thermochemically deduced value for DELTAH(f)degrees 298 (CH2OH) is corrected, utilizing a hindered rotor in calculating S-degrees298(CH2OH). The revised value, DELTAH(f)degrees 298 (CH2OH) = -12.2 +/- 1.7 kJ/mol, still differs from the present value, -16.6 +/- 0.9 kJ/mol, but a recent high-quality ab initio calculation is in good agreement with the present result.
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页码:11451 / 11455
页数:5
相关论文
共 27 条
[1]   THEORETICAL-STUDY OF THE BOND-DISSOCIATION ENERGIES OF METHANOL [J].
BAUSCHLICHER, CW ;
LANGHOFF, SR ;
WALCH, SP .
JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (01) :450-454
[2]  
BOTSCHWINA P, 1989, ION CLUSTER ION SPEC, P94
[3]   PHOTOBROMINATION OF METHANOL .3. KINETICS IN PRESENCE OF ADDED CARBON DIOXIDE [J].
BUCKLEY, E ;
WHITTLE, E .
TRANSACTIONS OF THE FARADAY SOCIETY, 1962, 58 (471) :536-&
[4]  
BURCAT A, 1984, COMBUSTION CHEM, P488
[5]   ENERGIES OF CH2OH, CH3O, AND RELATED-COMPOUNDS [J].
CURTISS, LA ;
KOCK, LD ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (06) :4040-4043
[6]   MOLECULAR-ORBITAL PREDICTIONS OF THE VIBRATIONAL FREQUENCIES OF SOME MOLECULAR-IONS [J].
DEFREES, DJ ;
MCLEAN, AD .
JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (01) :333-341
[7]   ON THE ENTHALPY OF FORMATION OF HYDROXYMETHYL [J].
DOBE, S .
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 1992, 175 :123-124
[8]   NEW THEORETICAL VALUE OF THE ENTHALPY OF FORMATION OF THE CH2OH RADICAL [J].
ESPINOSAGARCIA, J ;
DELVALLE, FJO .
JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (13) :3377-3378
[9]   ANALYSIS OF THE SCHRODINGER ENERGY SERIES [J].
FEENBERG, E .
ANNALS OF PHYSICS, 1958, 3 (03) :292-303
[10]  
GLUSHKO VP, 1979, TERMODINAMICHESKIE S