BENCHMARK CALCULATIONS FOR 2-ELECTRON SYSTEMS USING EXPLICITLY CORRELATED GAUSSIAN FUNCTIONS

被引：91

作者：

CENCEK, W ^{[1
]}

KOMASA, J ^{[1
]}

RYCHLEWSKI, J ^{[1
]}

机构：

[1] ADAM MICKIEWICZ UNIV POZNAN,POZNAN SUPERCOMP & NETWORKING CTR,PL-61712 POZNAN,POLAND

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 246卷 / 4-5期

关键词：

D O I：

10.1016/0009-2614(95)01146-8

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：

Explicitly correlated Gaussian functions and nonlinear optimization techniques have been used to calculate Bom-Oppenheimer energies of the ground states of H-3(+) and HeH+ ions and several excited states of the hydrogen molecule at equilibrium nuclear configurations. In all the cases the results are more accurate than any previously reported.

引用

页码：417 / 420

页数：4

共 24 条

[1] OBTAINING MICROHARTREE ACCURACY FOR 2-ELECTRON SYSTEMS WITH RANDOM-TEMPERED GAUSSIAN-TYPE GEMINALS [J].

ALEXANDER, SA ;

MONKHORST, HJ ;

ROELAND, R ;

SZALEWICZ, K .

JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (06) :4230-4235

[2] THEORETICAL INVESTIGATION OF HEH+ [J].

BISHOP, DM ;

CHEUNG, LM .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1979, 75 (03) :462-473

[3] MANY-ELECTRON EXPLICITLY CORRELATED GAUSSIAN FUNCTIONS .2. GROUND-STATE OF THE HELIUM MOLECULAR ION HE-2(+) [J].

CENCEK, W ;

RYCHLEWSKI, J .

JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (06) :2533-2538

[4] MANY-ELECTRON EXPLICITLY CORRELATED GAUSSIAN FUNCTIONS .1. GENERAL-THEORY AND TEST-RESULTS [J].

CENCEK, W ;

RYCHLEWSKI, J .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (02) :1252-1261

[5]

DRESSLER K, 1995, BER BUNSEN PHYS CHEM, V99, P246

[6] GAUSSIAN FUNCTIONS IN HYLLERAAS-CONFIGURATION INTERACTION CALCULATIONS .5. AN ACCURATE ABINITIO H-3+ POTENTIAL-ENERGY SURFACE [J].

FRYE, D ;

PREISKORN, A ;

LIE, GC ;

CLEMENTI, E .

JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (08) :4948-4955

[7] CORRELATED GAUSSIAN WAVEFUNCTIONS [J].

HANDY, NC .

MOLECULAR PHYSICS, 1973, 26 (01) :169-176

[8]

Heitler W., 1927, Z PHYS, V44, P455, DOI [DOI 10.1007/BF01397394, 10.1007/BF01397394]

[9] New Calculation of the Energy of Helium in the Ground-State, and the deepest Terms of Ortho-Helium [J].

Hylleraas, Egil A. .

ZEITSCHRIFT FUR PHYSIK, 1929, 54 (5-6) :347-366

[10] The ground state of the hydrogen molecule [J].

James, HM ;

Coolidge, AS .

JOURNAL OF CHEMICAL PHYSICS, 1933, 1 (12) :825-835

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