GAS-PHASE SOLVATION OF CH5+ WITH H-2

被引：33

作者：

HIRAOKA, K ^{[1
]}

KUDAKA, I ^{[1
]}

YAMABE, S ^{[1
]}

机构：

[1] NARA UNIV EDUCAT,DEPT CHEM,TAKABATAKE,NARA 630,JAPAN

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 184卷 / 04期

关键词：

D O I：

10.1016/0009-2614(91)85122-D

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：

Thermochemical data, DELTA-H(n-1,n)0 and DELTA-S(n-1,n,)0 for the clustering reactions CH5+ (H2)n-1 + 2H2 = CH5+ (H2)n + H2 with n = 1 -4 were measured using a pulsed electron-beam mass spectrometer. The binding energies of the clusters CH2+ (H2)n were smaller than 2 kcal/mol. The cluster CH5+ (H2)n with n = 2 was found to be slightly more stable than those with n greater-than-or-equal-to 3, in accord with the most stable C(s) structure of CH5+ predicted by MP2/6-31G** geometry optimizations.

引用

收藏

页码：271 / 276

页数：6

相关论文

共 15 条

[1] Near Hartree-Fock energy and equilibrium geometry of CH5+ [J].

Dyczmons, V. ;

Staemmler, V. ;

Kutzelnigg, W. .

CHEMICAL PHYSICS LETTERS, 1970, 5 (06) :361-366

[2] AB-INITIO CALCULATIONS OF SMALL HYDRIDES INCLUDING ELECTRON CORRELATION .12. IONS CH+5 AND CH-5 [J].

DYCZMONS, V ;

KUTZELNIGG, W .

THEORETICA CHIMICA ACTA, 1974, 33 (03) :239-247

[3]

FRISCH MJ, 1990, GAUSSIAN 90

[4] An investigation of the geometry of the CH(5)(+) ion by the CNDO method [J].

Gamba, A. ;

Morosi, G. ;

Simonetta, M. .

CHEMICAL PHYSICS LETTERS, 1969, 3 (01) :20-21

[5] MOLECULAR-ORBITAL THEORY OF SIMPLE CARBONIUM-IONS [J].

HARIHARAN, PC ;

LATHAN, WA ;

POPLE, JA .

CHEMICAL PHYSICS LETTERS, 1972, 14 (04) :385-+

[6] AN ACCURATE COMPUTATIONAL DETERMINATION OF THE RELATIVE STABILITIES AND STRUCTURES OF SMALL CARBONIUM-IONS [J].

HIRAO, K ;

YAMABE, S .

CHEMICAL PHYSICS, 1984, 89 (02) :237-244

[7] GAS-PHASE STABILITY AND STRUCTURE OF CLUSTER IONS CH5+(CH4)N WITH N=1-9 [J].

HIRAOKA, K ;

MORI, T .

CHEMICAL PHYSICS LETTERS, 1989, 161 (02) :111-115

[8] ENERGETICS, STABILITIES, AND POSSIBLE STRUCTURES OF CH5+(CH4)N CLUSTERS FROM GAS-PHASE STUDY OF EQUILIBRIA CH5+(CH4)N-1 + CH4 = CH5+(CH4)N FOR N = 1-5 [J].

HIRAOKA, K ;

KEBARLE, P .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (15) :4179-4183

[9] MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .10. SYSTEMATIC STUDY OF GEOMETRIES AND ENERGIES OF AHN MOLECULES AND CATIONS [J].

LATHAN, WA ;

HEHRE, WJ ;

CURTISS, LA ;

POPLE, JA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1971, 93 (24) :6377-+

[10]

LATHAN WA, 1970, TETRAHEDRON LETT, V31, P2699