Theoretical studies of the actinides:: method calibration for the UO22+ and PuO22+ ions

被引：107

作者：

Ismail, N ^{[1
]}

Heully, JL ^{[1
]}

Saue, T ^{[1
]}

Daudey, JP ^{[1
]}

Marsden, CJ ^{[1
]}

机构：

[1] Univ Toulouse 3, Phys Quant Lab, IRSAMC, F-31062 Toulouse 4, France

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 300卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(98)01394-3

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：

As part of method assessment for the theoretical study of actinide systems, we have performed I-component relativisric pseudopotential calculations for the uranyl and plutonyl ions. The calculated spectroscopic constants compare well with fully relativisric 4-component results at both the Hartree-Fock and correlated levels of theory. We deduce that second-order spin-orbit effects in these systems are minor and show that the 1-component method chosen (B3LYP in particular) gives reliable results at low computational cost. The ground state of the plutonyl ion has been determined as H-3(6). (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：296 / 302

页数：7

共 32 条

[1]

ANDERSSON K, 1997, MOLCAS 4

[2] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[3]

BERGNER A, 1994, J CHEM PHYS, V100, P7535

[4]

BEST SP, 1986, INORG CHIM ACTA, V145, P141

[5] EXTENDED GAUSSIAN-TYPE VALENCE BASIS-SETS FOR CALCULATIONS INVOLVING NON-EMPIRICAL CORE PSEUDOPOTENTIALS [J].

BOUTEILLER, Y ;

MIJOULE, C ;

NIZAM, M ;

BARTHELAT, JC ;

DAUDEY, JP ;

PELISSIER, M ;

SILVI, B .

MOLECULAR PHYSICS, 1988, 65 (02) :295-312

[6] A MODIFIED COUPLED PAIR FUNCTIONAL-APPROACH [J].

CHONG, DP ;

LANGHOFF, SR .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (10) :5606-5610

[7] The ''bare'' uranyl(2+) ion, UO22+ [J].

Cornehl, HH ;

Heinemann, C ;

Marcalo, J ;

deMatos, AP ;

Schwarz, H .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1996, 35 (08) :891-894

[8] AB-INITIO QUANTUM-CHEMICAL CALCULATIONS ON URANYL UO22+ PLUTONYL PUO22+, AND THEIR NITRATES AND SULFATES [J].

CRAW, JS ;

VINCENT, MA ;

HILLIER, IH ;

WALLWORK, AL .

JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (25) :10181-10185

[9]

DEJONG WA, COMMUNICATION

[10]

DEJONG WA, 1998, IN PRESS J MOL STRUC

← 1 2 3 4 →