Ab initio effective core potential study of equatorially coordinated uranyl species: effect of hydration to the calculated properties

被引：17

作者：

Tsushima, S ^{[1
]}

Suzuki, A ^{[1
]}

机构：

[1] Univ Tokyo, Grad Sch Engn, Dept Quantum Engn & Syst Sci, Bunkyo Ku, Tokyo 1138656, Japan

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1999年 / 487卷 / 1-2期

关键词：

ab initio; effective core potential; uranyl; hydration; equatorial;

D O I：

10.1016/S0166-1280(99)00137-2

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 structure and vibrational frequencies of equatorially coordinated uranyl complexes have been determined by using ab initio Hartree-Fock methods including effective core potentials. It was found out that the hydration of the uranyl is not negligible and should be included in the calculation to properly comprehend the chemical properties. The correlation was found between the theoretical and the experimental vibrational frequencies by taking the hydration effect into account. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：33 / 38

页数：6

共 34 条

[1] ELECTRONIC-STRUCTURE AND SPECTRA OF URANOCENE [J].

CHANG, AHH ;

PITZER, RM .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1989, 111 (07) :2500-2507

[2]

CHOPPIN GR, 1984, RADIOCHIM ACTA, V37, P143

[3] 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

[4] AN EXAFS STUDY OF URANYL-ION IN SOLUTION AND SORBED ONTO SILICA AND MONTMORILLONITE CLAY COLLOIDS [J].

DENT, AJ ;

RAMSAY, JDF ;

SWANTON, SW .

JOURNAL OF COLLOID AND INTERFACE SCIENCE, 1992, 150 (01) :45-60

[5] ABINITIO RELATIVISTIC EFFECTIVE POTENTIALS WITH SPIN-ORBIT OPERATORS .6. FR THROUGH PU [J].

ERMLER, WC ;

ROSS, RB ;

CHRISTIANSEN, PA .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1991, 40 (06) :829-846

[6] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .23. A POLARIZATION-TYPE BASIS SET FOR 2ND-ROW ELEMENTS [J].

FRANCL, MM ;

PIETRO, WJ ;

HEHRE, WJ ;

BINKLEY, JS ;

GORDON, MS ;

DEFREES, DJ ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (07) :3654-3665

[7] VIBRATIONAL SPECTROSCOPIC STUDIES OF URANYL COMPLEXES IN AQUEOUS AND NONAQUEOUS SOLUTIONS [J].

GAL, M ;

GOGGIN, PL ;

MINK, J .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1992, 48 (01) :121-132

[8] ABINITIO STUDIES OF EXCITED-STATES OF POLYATOMIC-MOLECULES INCLUDING SPIN-ORBIT AND MULTIPLET EFFECTS - THE ELECTRONIC STATES OF UF6 [J].

HAY, PJ .

JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (11) :5469-5482

[9] AB-INITIO STUDIES OF THE ELECTRONIC-STRUCTURE OF UF6, UF6+, AND UF-6 USING RELATIVISTIC EFFECTIVE CORE POTENTIALS [J].

HAY, PJ ;

WADT, WR ;

KAHN, LR ;

RAFFENETTI, RC ;

PHILLIPS, DH .

JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (04) :1767-1779

[10] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .12. FURTHER EXTENSIONS OF GAUSSIAN-TYPE BASIS SETS FOR USE IN MOLECULAR-ORBITAL STUDIES OF ORGANIC-MOLECULES [J].

HEHRE, WJ ;

DITCHFIELD, R ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (05) :2257-+

← 1 2 3 4 →