Potential curves of alkali diatomic molecules and the origins of bonding anomalies

被引:35
作者
Roach, A. C. [1 ]
Baybutt, P. [1 ]
机构
[1] Univ Manchester, Dept Chem, Manchester M13 9PL, Lancs, England
关键词
D O I
10.1016/0009-2614(70)80234-2
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 previously developed model leads to calculated potential curves for Na-2, Na-2(+), K-2, K-2(+), NaK nnd NaK+ to an accuracy of around 2 kcal mole(-1), The anamalous relative strengths of one-electron and two-elctron bonds in these molecules are explained in terms of the Pauli exclusion effects arising from the presence of core electrons.
引用
收藏
页码:7 / 10
页数:4
相关论文
共 14 条
[1]   EXCITED ELECTRONIC STATES OF LITHIUM AND SODIUM MOLECULES [J].
BARROW, RF ;
TRAVIS, N ;
WRIGHT, CV .
NATURE, 1960, 187 (4732) :141-142
[2]   SIMULATION OF INFLUENCE OF CORE ELECTRONS BY A PSEUDOPOTENTIAL .2. APPLICATIONS TO SOME MOLECULES WITH 2 AND 3 ATOMS [J].
BINGEL, WA ;
KOCH, RJ ;
KUTZELNIGG, W .
ACTA PHYSICA ACADEMIAE SCIENTIARUM HUNGARICAE, 1969, 27 (1-4) :323-+
[3]  
COULSON CA, 1937, T FRADAY SOC, V33, P497
[4]   NATURAL EXPANSION OF EXACT WAVEFUNCTIONS .2. HYDROGEN-MOLECULE GROUND STATE [J].
DAVIDSON, ER ;
JONES, LL .
JOURNAL OF CHEMICAL PHYSICS, 1962, 37 (12) :2966-&
[5]   IONIZATION POTENTIALS OF CLUSTERED ALKALI METAL ATOMS [J].
FOSTER, PJ ;
LECKENBY, RE ;
ROBBINS, EJ .
JOURNAL OF PHYSICS PART B ATOMIC AND MOLECULAR PHYSICS, 1969, 2 (04) :478-&
[6]  
Herzberg G., 1950, SPECTRA DIATOMIC MOL, V1
[7]  
HILLIER IH, 1970, INT J QUANTUM CHEM, V4, P203
[8]   REDUCED POTENTIAL ENERGY CURVES OF SOME ELECTRONIC STATES OF ALKALI MOLECULES [J].
JAIN, DC ;
SAHNI, RC .
TRANSACTIONS OF THE FARADAY SOCIETY, 1969, 65 (556P) :897-+
[9]   Simulation of the influence of the core electrons by a pseudopotential I. Atoms with one and two valence electrons [J].
Kutzelnigg, W. ;
Koch, R. J. ;
Bingel, W. A. .
CHEMICAL PHYSICS LETTERS, 1968, 2 (03) :197-201
[10]   BINDING ENERGY AND DIPOLE MOMENT OF ALKALI HALIDE MOLECULES [J].
RITTNER, ES .
JOURNAL OF CHEMICAL PHYSICS, 1951, 19 (08) :1030-1035