EQUILIBRIUM STRUCTURE AND ROTATIONAL CONSTANT OF HCC+

被引:29
作者
MONTGOMERY, JA [1 ]
DYKSTRA, CE [1 ]
机构
[1] UNIV ILLINOIS, SCH CHEM SCI, URBANA, IL 61801 USA
关键词
D O I
10.1063/1.438438
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
Using ab initio electronic structure techniques, the equilibrium structure of HCC+ has been predicted and the resulting equilibrium rotational constant (Be) is 44.3 GHz. Through comparison of the experimentally determined J=1→0 transition frequency with a similarly calculated B e for HNN+, the J=1→0 transition in HCC+ is predicted to occur at 88.2 GHz. Isotopic substitution gives a rotational constant (Be) for DCC+ of 36.3 GHz. An estimate of the hyperfine interaction leads to the prediction that the rotational spectrum of DCC+ will consist of three lines around 72.6 GHz with separations of 0.09 and 0.06 MHz. While error limits from theoretical determinations are not clear cut, the use of a large basis set and careful treatment of electron correlation suggest that an experimentally determined transition frequency for HCC+ is most likely to be within ±0.3 GHz of 88.2 GHz. © 1979 American Institute of Physics.
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页码:1380 / 1384
页数:5
相关论文
共 33 条
[21]  
MITCHELL GF, 1977, ASTROPHYS J, V212, P716
[22]  
PARSONS CL, UNPUBLISHED
[23]  
PEARSON PK, 1974, THESIS U CALIFORNIA
[24]  
PEARSON PK, 1973, ASTROPHYS J LETT, V184, pL19
[25]   MICROWAVE-SPECTRUM OF HYDROGEN ISOCYANIDE [J].
SAYKALLY, RJ ;
SZANTO, PG ;
ANDERSON, TG ;
WOODS, RC .
ASTROPHYSICAL JOURNAL, 1976, 204 (03) :L143-L145
[26]   LABORATORY MICROWAVE-SPECTRUM AND REST FREQUENCIES OF N2H+ ION [J].
SAYKALLY, RJ ;
DIXON, TA ;
ANDERSON, TG ;
SZANTO, PG ;
WOODS, RC .
ASTROPHYSICAL JOURNAL, 1976, 205 (02) :L101-L103
[27]  
SNYDER LE, 1972, B AM ASTRON SOC, V4, P227
[28]   ANHARMONIC FORCE FIELD AND EQUILIBRIUM STRUCTURE OF HCN AND HCP [J].
STREY, G ;
MILLS, IM .
MOLECULAR PHYSICS, 1973, 26 (01) :129-138
[29]   THEORETICAL SUPPORT FOR ASSIGNMENT OF X-OGEN TO HCO+ MOLECULAR ION [J].
WAHLGREN, U ;
LIU, B ;
PEARSON, PK ;
SCHAEFER, HF .
NATURE-PHYSICAL SCIENCE, 1973, 246 (149) :4-6
[30]   INTERSTELLAR MOLECULE REACTIONS [J].
WATSON, WD .
REVIEWS OF MODERN PHYSICS, 1976, 48 (04) :513-552