EQUILIBRIUM GEOMETRY OF HC3N

被引：79
作者：
BOTSCHWINA, P
HORN, M
SEEGER, S
FLUGGE, J
机构：
[1] Institut für Physikalische Chemie, Universität Göttingen, Göttingen, W-3400
来源：
MOLECULAR PHYSICS | 1993年 / 78卷 / 01期
关键词：
D O I：
10.1080/00268979300100161
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：
A near-equilibrium potential energy surface has been calculated for cyano-acetylene, HC3N, by means of the coupled electron pair approximation (CEPA) using a basis set of 118 contracted Gaussian-type orbitals, and from it vibration-rotation coupling constants alpha(v) and 1-type doubling constants q(t) and q(t)J have been calculated for various isotopomers by standard perturbation theory. By the combination of experimental B0 and theoretical alpha(v) values for six different isotopomers we were able to determine an accurate equilibrium geometry: r(e)(HC(1)) = 1.0624 angstrom, R1e(C(1)C(2)) = 1.2058 angstrom, R2e(C(2)C(3)) = 1.3764 angstrom and R3e(C(3)N) = 1.1605 angstrom. A conservative estimate of the error in the equilibrium bond lengths is 0.0005 angstrom.
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页码：191 / 198
页数：8
相关论文
共 34 条
[1]   THE EQUILIBRIUM GEOMETRY OF HNSI [J].
BOTSCHWINA, P ;
TOMMEK, M ;
SEBALD, P ;
BOGEY, M ;
DEMUYNCK, C ;
DESTOMBES, JL ;
WALTERS, A .
JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (10) :7769-7770
[2]   ABINITIO VIBRATION-ROTATION COUPLING-CONSTANTS AND THE EQUILIBRIUM GEOMETRIES OF NCCN AND CNCN [J].
BOTSCHWINA, P ;
FLUGGE, J .
CHEMICAL PHYSICS LETTERS, 1991, 180 (06) :589-593
[3]   C3O - ABINITIO CALCULATIONS AND MATRIX IR-SPECTRA [J].
BOTSCHWINA, P ;
REISENAUER, HP .
CHEMICAL PHYSICS LETTERS, 1991, 183 (3-4) :217-222
[4]   VIBRATIONAL FREQUENCIES FROM ANHARMONIC ABINITIO EMPIRICAL POTENTIAL-ENERGY FUNCTIONS - .3. STRETCHING VIBRATIONS OF HYDROGEN-CYANIDE AND ACETYLENES [J].
BOTSCHWINA, P .
CHEMICAL PHYSICS, 1982, 68 (1-2) :41-63
[5]   A THEORETICAL INVESTIGATION OF HC2NC AND HNC3 [J].
BOTSCHWINA, P ;
HORN, M ;
SEEGER, S ;
FLUGGE, J .
CHEMICAL PHYSICS LETTERS, 1992, 195 (04) :427-434
[6]   THE MILLIMETER-WAVE SPECTRA OF FN2+ AND FCO+ AND ABINITIO CALCULATIONS FOR FCN, FCO+, FN2+ AND FNC [J].
BOTSCHWINA, P ;
SEBALD, P ;
BOGEY, M ;
DEMUYNCK, C ;
DESTOMBES, JL .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1992, 153 (1-2) :255-275
[7]   A THEORETICAL INVESTIGATION OF HC3NH+ [J].
BOTSCHWINA, P .
CHEMICAL PHYSICS LETTERS, 1987, 139 (3-4) :255-261
[8]  
BOTSCHWINA P, 1989, LECTURE NOTES PHYSIC
[9]   A SYSTEMATIC STUDY OF MOLECULAR VIBRATIONAL ANHARMONICITY AND VIBRATION-ROTATION INTERACTION BY SELF-CONSISTENT-FIELD HIGHER-DERIVATIVE METHODS - ASYMMETRIC-TOP MOLECULES [J].
CLABO, DA ;
ALLEN, WD ;
REMINGTON, RB ;
YAMAGUCHI, Y ;
SCHAEFER, HF .
CHEMICAL PHYSICS, 1988, 123 (02) :187-239
[10]   DETERMINATION OF MOLECULAR STRUCTURES FROM GROUND STATE ROTATIONAL CONSTANTS [J].
COSTAIN, CC .
JOURNAL OF CHEMICAL PHYSICS, 1958, 29 (04) :864-874
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