The compressed helium atom variationally treated via a correlated Hylleraas wave function

被引:72
作者
Aquino, N
Flores-Riveros, A
Rivas-Silva, JF
机构
[1] Univ Autonoma Metropolitana Iztapalapa, Dept Fis, Mexico City 09340, DF, Mexico
[2] Univ Autonoma Puebla, Inst Fis, Puebla 72570, Mexico
关键词
helium; confined; variational; Hylleraas;
D O I
10.1016/S0375-9601(02)01767-X
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
We calculate ground state energy, critical cage and ionization radius for the confined helium atom centered in a spherical impenetrable box. Total and ionization energies, pressure on the confining boundary and the expectation value (r(12)) are obtained as a function of the box radii. Three nonlinear parameters and N (= 1, 5 and 10) linear coefficients are variationally optimized within wave functions expressed in a generalized Hylleraas basis set that explicitly incorporates the interelectronic distance r(12), both, via a Slater type exponent and through polynomial terms entering the expansion. The wave function includes a cut-off factor to ensure correct fulfillment of the boundary condition (vanishing wave function at the box edge). With the 10-term basis set we obtain energy values very close (within millihartrees) to the nearly exact results of Joslin and Goldman [J. Phys. B 25 (1992) 1965] obtained by means, of a Quantum Monte Carlo method which, computationally, is a great deal more demanding than our variational approach. (C) 2002 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:326 / 336
页数:11
相关论文
共 43 条
[1]   Einstein coefficients and dipole moments for the asymmetrically confined harmonic oscillator [J].
Aquino, N ;
Castaño, E ;
Campoy, G ;
Granados, V .
EUROPEAN JOURNAL OF PHYSICS, 2001, 22 (06) :645-656
[2]   ACCURATE ENERGY EIGENVALUES FOR ENCLOSED HYDROGEN-ATOM WITHIN SPHERICAL IMPENETRABLE BOXES [J].
AQUINO, N .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1995, 54 (02) :107-115
[3]  
BANYAI L, 1993, SEMICONDUCTOR QUANTU
[4]   Compressed atoms [J].
Buchachenko, AL .
JOURNAL OF PHYSICAL CHEMISTRY B, 2001, 105 (25) :5839-5846
[5]  
CAMPOY G, 2002, J PHYS A, V35, P1
[6]   ENDOHEDRAL COMPLEXES - ATOMS AND IONS INSIDE THE C60 CAGE [J].
CIOSLOWSKI, J ;
FLEISCHMANN, ED .
JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (05) :3730-3734
[7]   A unique situation for an endohedral metallofullerene [J].
Connerade, JP ;
Dolmatov, VK ;
Manson, ST .
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1999, 32 (14) :L395-L403
[8]   Electron structure of endohedrally confined atoms: atomic hydrogen in an attractive shell [J].
Connerade, JP ;
Dolmatov, VK ;
Lakshmi, PA ;
Manson, ST .
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1999, 32 (10) :L239-L245
[9]  
DENNIS JE, 1983, NUMERICAL METHODS UN
[10]  
Fernandez F. M., 1982, Kinam, V4, P193