Accurately solving the electronic Schrodinger equation of atoms and molecules using explicitly correlated (r12-)MR-CI.: The ground state of beryllium dimer (Be2)

被引：65

作者：

Gdanitz, RJ ^{[1
]}

机构：

[1] Tech Univ, Inst Phys & Theoret Chem, D-38106 Braunschweig, Germany

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 312卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(99)00985-9

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 recently proposed (explicitly correlated) r(12)-MR-ACPF method is applied to the ground state (X(1)Sigma(g)(+)) potential of Be-2. A large [19s11p6d4f3g2h] basis set and a valence-CAS reference space (60 CSFs) are used. At long range, the reference space is augmented by {3s,3p} orbitals (568 CSFs). The calculated dissociation energy (898 +/- 8 cm(-1)) is considerably larger than the experimental estimate (790 +/- 30 cm(-1)). The other molecular constants, however, are in good agreement. Our potential is close to the one calculated by Starck and Meyer. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：578 / 584

页数：7

共 35 条

[1] IMPLEMENTATION OF AN ELECTRONIC-STRUCTURE PROGRAM SYSTEM ON THE CYBER 205 [J].

AHLRICHS, R ;

BOHM, HJ ;

EHRHARDT, C ;

SCHARF, P ;

SCHIFFER, H ;

LISCHKA, H ;

SCHINDLER, M .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1985, 6 (03) :200-208

[2] The 1995 update to the atomic mass evaluation [J].

Audi, G ;

Wapstra, AH .

NUCLEAR PHYSICS A, 1995, 595 (04) :409-480

[3] Dynamic dipole polarizabilities and C6 dispersion coefficients for small clusters of beryllium Ben (n = 2,3,4) [J].

Bégué, D ;

Mérawa, M ;

Rérat, M ;

Pouchan, C .

CHEMICAL PHYSICS LETTERS, 1999, 301 (1-2) :43-52

[4] LASER VAPORIZATION OF BERYLLIUM - GAS-PHASE SPECTRUM AND MOLECULAR-POTENTIAL OF BE2 [J].

BONDYBEY, VE ;

ENGLISH, JH .

JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (01) :568-570

[5] APPROXIMATE RELATIVISTIC CORRECTIONS TO ATOMIC RADIAL WAVE-FUNCTIONS [J].

COWAN, RD ;

GRIFFIN, DC .

JOURNAL OF THE OPTICAL SOCIETY OF AMERICA, 1976, 66 (10) :1010-1014

[6] A one billion determinant full CI benchmark on the Cray T3D [J].

Evangelisti, S ;

Bendazzoli, GL ;

Ansaloni, R ;

Duri, F ;

Rossi, E .

CHEMICAL PHYSICS LETTERS, 1996, 252 (5-6) :437-446

[7] FULL CONFIGURATION-INTERACTION CALCULATIONS ON BE2 [J].

EVANGELISTI, S ;

BENDAZZOLI, GL ;

GAGLIARDI, L .

CHEMICAL PHYSICS, 1994, 185 (01) :47-56

[8] High-quality theoretical potential energy surface for Be-2 by using the multireference averaged quadratic coupled-cluster (MR-AQCC) method and large basis sets [J].

FustiMolnar, L ;

Szalay, PG .

CHEMICAL PHYSICS LETTERS, 1996, 258 (3-4) :400-408

[9] Accurately solving the electronic Schrodinger equation of atoms and molecules using explicitly correlated (r12-)MR-CI:: the ground state potential energy curve of N2 (vol 283, pg 253, 1998) [J].

Gdanitz, RJ .

CHEMICAL PHYSICS LETTERS, 1998, 295 (5-6) :540-540

[10] A FORMULATION OF MULTIPLE-REFERENCE CI WITH TERMS LINEAR IN THE INTERELECTRONIC DISTANCES [J].

GDANITZ, RJ .

CHEMICAL PHYSICS LETTERS, 1993, 210 (1-3) :253-260

← 1 2 3 4 →