A CI STUDY OF QUASI-BOUND AR-2(2+)

被引:13
作者
ACKERMANN, J
HOGREVE, H
机构
[1] UNIV TOULON, PHYMAT, F-83130 LA GARDE, FRANCE
[2] CTR PHYS THEOR, F-13288 MARSEILLE 9, FRANCE
关键词
D O I
10.1016/0009-2614(93)85345-O
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
The potential energy curve of the electronic ground state 1SIGMA(g)+ of the molecular system Ar-2(2+) is investigated by configuration interaction calculations employing large Gaussian basis sets. The dication is found to be quasi-bound due to a local minimum of the potential energy current at R(e) = 2.05 angstrom and a resulting (local) well sufficiently deep to support a series of vibronic resonance levels. The lifetime of the lowest of these resonances is long enough to render Ar-2(2+) practically stable.
引用
收藏
页码:23 / 32
页数:10
相关论文
共 53 条
[21]   SINGLE-CONFIGURATION WAVEFUNCTIONS AND POTENTIAL CURVES FOR LOW-LYING STATES OF HE2+,NE2+,AR2+,F2-,CL2- AND GROUND STATE OF CL2 [J].
GILBERT, TL ;
WAHL, AC .
JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (11) :5247-&
[22]   STRUCTURES AND STABILITIES OF THE DIMER DICATIONS OF 1ST-ROW AND 2ND-ROW HYDRIDES [J].
GILL, PMW ;
RADOM, L .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1989, 111 (13) :4613-4622
[23]  
GUEST MF, 1986, GAMESS USERS MANUAL
[24]  
GULHAUS M, 1984, J PHYS B ATOM MOL PH, V17, pL605
[25]   ABINITIO EFFECTIVE CORE POTENTIALS FOR MOLECULAR CALCULATIONS .2. ALL-ELECTRON COMPARISONS AND MODIFICATIONS OF PROCEDURE [J].
HAY, PJ ;
WADT, WR ;
KAHN, LR .
JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (07) :3059-3066
[26]   DOUBLE IONIZATION OF VANDERWAALS DIMERS - NEXE AND ARXE [J].
HELM, H ;
STEPHAN, K ;
MARK, TD ;
HUESTIS, DL .
JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (07) :3844-3851
[27]   ON THE RESONANCE STRUCTURE OF THE ADIABATIC HYPERSURFACES OF SMALL DOUBLY CHARGED HELIUM CLUSTERS HEN(++), N = 3-6 [J].
HOGREVE, H .
JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (04) :3010-3021
[28]   THEORETICAL CALCULATIONS FOR LOW-LYING ADIABATIC STATES OF BE2+ [J].
HOGREVE, H .
CHEMICAL PHYSICS LETTERS, 1991, 187 (05) :479-486
[29]   THE A ELECTRONIC STATE OF ACETYLENE - GEOMETRY AND AXIS-SWITCHING EFFECTS [J].
HUET, TR ;
GODEFROID, M ;
HERMAN, M .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1990, 144 (01) :32-44
[30]  
JANKOWSKI K, 1985, INT J QUANTUM CHEM, V28, P931, DOI 10.1002/qua.560280622