An exact quantum Monte Carlo calculation of the helium-helium intermolecular potential. II

被引:64
作者
Anderson, JB [1 ]
机构
[1] Penn State Univ, Dept Chem, University Pk, PA 16802 USA
关键词
D O I
10.1063/1.1390512
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
We report "exact" ab initio calculations with reduced statistical error for the potential energy of interaction of two helium atoms. For the equilibrium internuclear distance of 5.6 bohr, the calculated electronic energy is -5.807 483 53+/-0.000 000 06 hartrees and the corresponding well depth is (epsilon /k) 10.98+/-0.02 K. (C) 2001 American Institute of Physics.
引用
收藏
页码:4546 / 4548
页数:3
相关论文
共 31 条
[1]   AN EXACT QUANTUM MONTE-CARLO CALCULATION OF THE HELIUM HELIUM INTERMOLECULAR POTENTIAL [J].
ANDERSON, JB ;
TRAYNOR, CA ;
BOGHOSIAN, BM .
JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (01) :345-351
[2]   Basis set superposition problem in interaction energy calculations with explicitly correlated bases: Saturated second- and third-order energies for He-2 [J].
Bukowski, R ;
Jeziorski, B ;
Szalewicz, K .
JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (09) :3306-3319
[3]   Ground state potential energy curves for He2, Ne2, Ar2, He-Ne, He-Ar, and Ne-Ar:: A coupled-cluster study [J].
Cybulski, SM ;
Toczylowski, RR .
JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (23) :10520-10528
[4]   VARIATIONAL CALCULATIONS ON THE HELIUM ISOELECTRONIC SEQUENCE [J].
FREUND, DE ;
HUXTABLE, BD ;
MORGAN, JD .
PHYSICAL REVIEW A, 1984, 29 (02) :980-982
[5]   Accurately solving the electronic Schrodinger equation of atoms and molecules using explicitly correlated (r12-)MR-CI IV The helium dimer (He2) [J].
Gdanitz, RJ .
MOLECULAR PHYSICS, 1999, 96 (09) :1423-1434
[6]   Accurately solving the electronic Schrodinger equation of atoms and molecules by extrapolating to the basis set limit.: I.: The helium dimer (He2) [J].
Gdanitz, RJ .
JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (13) :5145-5153
[7]   A quantum Monte Carlo perturbational study of the He-He interaction [J].
Huiszoon, C ;
Caffarel, M .
JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (12) :4621-4631
[8]   An accurate potential energy curve for helium based on ab initio calculations [J].
Janzen, AR ;
Aziz, RA .
JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (03) :914-919
[9]   Van der Waals potentials of He-2, Ne-2, and Ar-2 with the exchange energy calculated by the surface integral method [J].
Kleinekathofer, U ;
Tang, KT ;
Toennies, JP ;
Yiu, CL .
JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (22) :9502-9513
[10]   AN EXPLICITLY CORRELATED COUPLED-CLUSTER CALCULATION OF THE HELIUM-HELIUM INTERATOMIC POTENTIAL [J].
KLOPPER, W ;
NOGA, J .
JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (14) :6127-6132