AN ACCURATE CALCULATION OF THE 3-BODY POTENTIAL FOR THE GROUND-STATE OF THE HELIUM TRIMER

被引:28
作者
ROEGGEN, I
ALMLOF, J
机构
[1] UNIV MINNESOTA,MINNESOTA SUPERCOMP INST,MINNEAPOLIS,MN 55455
[2] UNIV TROMSO,INST MATH & PHYS SCI,N-9037 TROMSO,NORWAY
关键词
D O I
10.1063/1.469103
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
An extended group function model has been applied to determine the three-body potential for the ground state of the helium trimer. The basis set for the calculations is an uncontracted (17s,6p,4d,3f) set of Gaussian type functions contracted to [8s,6p,4d,3f\. Three different types of configurations were considered: (i) equilateral triangles of side R, R ε {3.5,4.0,..., 8.5,9.0} a.u., (ii) linear configurations with R12 = R23, R12 ε{3.5,4.0,...,8.5,9.0} a.u., and (iii) a set of pseudo-random configurations. For the equilateral triangular configurations and the linear configurations, and with equal distances larger than 5.5 a.u., the magnitude of the ratio between the three-body potential and the sum of the corresponding two-body potentials, is less than 0.003. The value of the three-body potential for the triangular and the linear configuration with equal distance R = 5.669 289 a.u.=3 Å, is respectively 0.040 μH, and -0.045 μH. In the long range region the calculated three-body potential is very close to the Axilrod-Teller triple-dipole energy. © 1995 American Institute of Physics.
引用
收藏
页码:7095 / 7105
页数:11
相关论文
共 34 条
[1]   THE INTERATOMIC POTENTIAL FOR THE X(1)SIGMA STATE OF ARLI+ [J].
AHMADI, GR ;
ROEGGEN, I .
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1994, 27 (23) :5603-5620
[2]   Interaction of the van der Waals type between three atoms [J].
Axilrod, BM ;
Teller, E .
JOURNAL OF CHEMICAL PHYSICS, 1943, 11 (06) :299-300
[3]   AN EXAMINATION OF ABINITIO RESULTS FOR THE HELIUM POTENTIAL-ENERGY CURVE [J].
AZIZ, RA ;
SLAMAN, MJ .
JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (12) :8047-8053
[4]   Simplifications in the Generation and Transformation of Two-Electron Integrals in Molecular Calculations [J].
Beebe, Nelson H. F. ;
Linderberg, Jan .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1977, 12 (04) :683-705
[5]   CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].
BOYS, SF ;
BERNARDI, F .
MOLECULAR PHYSICS, 1970, 19 (04) :553-&
[6]   ON THE NONADDITIVITY OF THE 2ND-ORDER EXCHANGE-DISPERSION ENERGY IN THE INTERACTION OF 3 HELIUM-ATOMS [J].
BULSKI, M ;
CHALASINSKI, G .
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (02) :937-946
[7]   WEAK-INTERACTIONS BETWEEN SMALL SYSTEMS - MODELS FOR STUDYING THE NATURE OF INTERMOLECULAR FORCES AND CHALLENGING PROBLEMS FOR ABINITIO CALCULATIONS [J].
CHALASINSKI, G ;
GUTOWSKI, M .
CHEMICAL REVIEWS, 1988, 88 (06) :943-962
[8]  
CSIZMADIA LG, 1975, LOCALIZATION DELOCAL
[9]  
JEZIORSKI B, 1974, THESIS U WARSAW
[10]   MODERN POTENTIALS AND THE PROPERTIES OF CONDENSED HE-4 [J].
KALOS, MH ;
LEE, MA ;
WHITLOCK, PA ;
CHESTER, GV .
PHYSICAL REVIEW B, 1981, 24 (01) :115-130