ROTATIONAL SPECTRUM, MOLECULAR-STRUCTURE, AND HG-201 NUCLEAR-QUADRUPOLE COUPLING-CONSTANTS OF HCNHG

被引：2

作者：

SHEA, JA ^{[1
]}

CAMPBELL, EJ ^{[1
]}

机构：

[1] UNIV MINNESOTA,DEPT CHEM,MINNEAPOLIS,MN 55455

来源：

JOURNAL OF CHEMICAL PHYSICS | 1992年 / 97卷 / 11期

关键词：

D O I：

10.1063/1.463462

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：

High resolution rotational spectra for 21 isotopic species of the hydrogen cyanide-mercury complex have been measured in the 7-15 GHz region using a Balle/Flygare pulsed Fourier transform microwave spectrometer. Rotational constants and N-14 nuclear quadrupole coupling constants are (in MHz), for (HCNHg)-N-14-Hg-202: B0=1265.6627 (7), D(J)=0.020 669(14), chi(N)=-0.695(12), and for (DCNHg)-N-14-Hg-202: B0=1201.8338(16), D(J)=0.021 213(45), and chi(N) = -0.748(19). The Hg-201 nuclear quadrupole coupling constants are, for (HCNHg)-N-15-Hg-201: -5.97(13) MHz, and for (DCNHg)-N-15-Hg-201: -6.03(24) MHz. The atomic arrangement is HCN...Hg with a zero-point vibrationally averaged center-of-mass separation of 4.05 angstrom for the most abundant (HCNHg)-N-15-Hg-202 species. The equilibrium structure was not determined. HCNHg does not exhibit the extreme centrifugal distortion and isotopic sensitivity effects seen in ArHCN [K. R. Leopold, G. T. Fraser, F. J. Lin, D. D. Nelson, Jr., and W. Klemperer, J. Chem. Phys. 81, 4922 (1984)].

引用

页码：7873 / 7880

页数：8

共 50 条

[41] NUCLEAR-QUADRUPOLE COUPLING-CONSTANTS IN I-III-VI2 CHALCOPYRITE SEMICONDUCTORS [J].

LINES, ME .

PHYSICAL REVIEW B, 1978, 18 (08) :4212-4220

[42] THE ABINITIO CALCULATION OF NUCLEAR-QUADRUPOLE COUPLING-CONSTANTS WITH SPECIAL REFERENCE TO S-33 [J].

PALMER, MH .

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 1992, 47 (1-2) :203-216

[43] CALCULATIONS OF N-14 NUCLEAR-QUADRUPOLE COUPLING-CONSTANTS INCLUDING ELECTRON CORRELATION [J].

GERBER, S ;

HUBER, H .

CHEMICAL PHYSICS, 1989, 134 (2-3) :279-285

[44] THE RELATIONSHIP BETWEEN NUCLEAR-QUADRUPOLE COUPLING-CONSTANTS AND THE ASYMMETRY PARAMETER - THE INTERPLAY OF THEORY AND EXPERIMENT [J].

GREADY, JE .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1981, 103 (13) :3682-3691

[45] AB-INITIO STUDIES OF THE HYPERFINE AND NUCLEAR-QUADRUPOLE COUPLING-CONSTANTS OF IMIDAZOLE RADICALS [J].

MEADOR, DL ;

FINK, WH .

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1994, 207 :267-PHYS

[46] MINDO-3 STUDY OF N-14 NUCLEAR-QUADRUPOLE COUPLING-CONSTANTS [J].

DEWAR, MJS ;

KOLLMAR, HW ;

SUCK, SH .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (19) :5590-5592

[47] N-14 NUCLEAR-QUADRUPOLE COUPLING-CONSTANTS OF ACETAMIDE AND ALPHA-FLUOROACETAMIDE [J].

HEINEKING, N ;

DREIZLER, H .

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 1993, 48 (07) :787-792

[48] MICROWAVE-SPECTRUM, STRUCTURE, DIPOLE-MOMENT, AND NUCLEAR QUADRUPOLE COUPLING-CONSTANTS OF CYANODIFLUOROPHOSPHINE [J].

LEE, PL ;

SCHWENDE.RH ;

COHN, K .

INORGANIC CHEMISTRY, 1972, 11 (08) :1917-&

[49] RELATION BETWEEN MOLECULAR GEOMETRIES AND NUCLEAR-QUADRUPOLE COUPLING-CONSTANTS FOR SOME OXY-COMPOUNDS OF BROMINE AND CHLORINE [J].

BYBERG, JR ;

SPANGETL.J .

CHEMICAL PHYSICS LETTERS, 1973, 23 (02) :247-251

[50] THE MICROWAVE-SPECTRUM, ELECTRIC-DIPOLE MOMENT, AND BROMINE NUCLEAR-QUADRUPOLE COUPLING-CONSTANTS OF 2-BROMOPYRIMIDINE [J].

CHEN, JY ;

PAULSE, CD ;

DAVIS, RW .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1991, 145 (01) :18-28

← 1 2 3 4 5 →