Electronic structures and the stabilities of metastable states in [Ru(CN)5NO]2-:: A theoretical study

被引：4

作者：

Ishikawa, T ^{[1
]}

Tanaka, K ^{[1
]}

机构：

[1] Hokkaido Univ, Grad Sch Sci, Div Chem, Sapporo, Hokkaido 0600810, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 412卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2005.06.117

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 stability of the ground state (GS) and two metastable states (MS1 and MS2) in [Ru(CN)(5)NO](2-) were investigated by ab initio calculations. We obtained the global potential energy surface of the electronic ground state, in which GS, MS1, and MS2 were included as the true minimum and local minima. The barrier heights among them in [Ru(CN)(5)No](2-) were higher than those of [Fe(CN)(5)NO](2-). We carried out calculations of the six lowest states. Their potential energy surfaces had several crossings in the reaction pathways, and they were in close similarity to the feature of the potential energy surfaces of the lower states in [Fe(CN)(5)NO](2-). (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：164 / 170

页数：7

共 50 条

[31] THE CRYSTAL-STRUCTURES OF 2 NITROPRUSSIDES - MN[FE(CN)5NO].3H2O AND CD[FE(CN)5NO].3H2O
MULLICA, DF
TIPPIN, DB
SAPPENFIELD, EL
INORGANICA CHIMICA ACTA, 1990, 174 (01) : 129 - 135
[32] STABLE SALTS CONTAINING UNUSUAL ANIONS [FE(CN)5NO]3- AND [FE(CN)5NOH]2-
NAST, R
SCHMIDT, J
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 1969, 8 (05) : 383 - &
[33] ON THE ELECTRONIC-STRUCTURE OF METASTABLE NITROPRUSSIDE ION IN NA2[FE(CN)5NO].2H2O - A COMPARATIVE SINGLE-CRYSTAL ESR STUDY
TERRILE, C
NASCIMENTO, OR
MORAES, IJ
CASTELLANO, EE
PIRO, OE
GUIDA, JA
AYMONINO, PJ
SOLID STATE COMMUNICATIONS, 1990, 73 (07) : 481 - 486
[34] Metastable excited state and electronic structure of [Ru(NH3)5NO]3+ and [Ru(NH3)4-(OH)NO]2+
Da Silva, SC
Franco, DW
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1999, 55 (7-8) : 1515 - 1525
[35] Theoretical study of the low-lying electronic states of the CN2+ dication
Brites, Vincent
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2011, 969 (1-3) : 13 - 16
[36] ELECTRONIC-STRUCTURES AND STABILITIES OF GECN AND GE2CN IN HUCKEL THEORY
LELEYTER, M
ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, 1991, 20 (1-4): : 81 - 83
[37] Structural characterization of dimercury(1+) pentacyanonitrosylferrate(2-), Hg2[Fe(CN)5NO]
Venegas, V
Rueda-Morales, G
Reguera, E
Caleyo, F
POWDER DIFFRACTION, 2000, 15 (03) : 193 - 197
[38] THE PKA OF PYRAZINIUMPENTACYANORUTHENATE(II), (CN)5RU(PZH)2-
JOHNSON, CR
SHEPHERD, RE
INORGANIC CHEMISTRY, 1983, 22 (07) : 1117 - 1123
[39] Theoretical study on the structures and stabilities of the N5H5 isomers
Xu Bo-Hua
Li Lai-Cai
Wang Xin
Tian An-Min
ACTA PHYSICO-CHIMICA SINICA, 2008, 24 (01) : 67 - 73
[40] MOSSBAUER INVESTIGATION OF THE ANOMALOUS PROPERTIES OF THE OPTICALLY BISTABLE [FE(II)(CN)5NO]2- COMPLEX
HAUSER, U
KLIMM, W
REDER, L
SCHMITZ, T
WESSEL, M
ZELLMER, H
PHYSICS LETTERS A, 1990, 144 (01) : 39 - 44

← 1 2 3 4 5 →