Ground and low-lying excited states of Na(NH3)n and Na(H2O)n clusters: Formation and localization of solvated electron

被引：29

作者：

Hashimoto, Kenro ^{[1
]}

Daigoku, Kota ^{[2
]}

机构：

[1] Tokyo Metropolitan Univ, Dept Chem, Tokyo 1920397, Japan

[2] Kitasato Univ, Div Chem, Ctr Nat Sci, Coll Liberal Arts & Sci, Kanagawa 2288555, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 469卷 / 1-3期

关键词：

ALKALI-METAL ATOMS; AB-INITIO MO; CONFIGURATION-INTERACTION CALCULATIONS; AMMONIA CLUSTERS; WATER CLUSTERS; PHOTODISSOCIATION SPECTROSCOPY; MICROSCOPIC SOLVATION; N=1-6 CLUSTERS; SODIUM-WATER; PHOTOIONIZATION;

D O I：

10.1016/j.cplett.2008.12.079

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 ground and low-lying excited states of Na(NH3)(n) and Na((HO)-O-2)(n) (n = 1-8) clusters were studied using ab initio molecular orbital methods. The calculated vertical transition energies to the 3(2)P(Na)-type states agree well with the energies of the absorption maxima. The clusters change from a valence state to a two-center state via a diffuse one-center state with increasing n in both the ground and excited states. The localization of an unpaired electron proceeds at a faster rate against n in Na(H2O)(n) than in Na(NH3)(n). The formation of an excited state of the solvated electron is found in Na(H2O)(4-8). (C) 2008 Elsevier B. V. All rights reserved.

引用

页码：62 / 67

页数：6

共 49 条

[1] HYDRATION OF SODIUM IN WATER CLUSTERS [J].

BARNETT, RN ;

LANDMAN, U .

PHYSICAL REVIEW LETTERS, 1993, 70 (12) :1775-1778

[2] A THEORETICAL-STUDY OF THE POSITIVE AND DIPOSITIVE IONS OF M(NH3)N AND M(H2O)N FOR M=MG, CA, OR SR [J].

BAUSCHLICHER, CW ;

SODUPE, M ;

PARTRIDGE, H .

JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (06) :4453-4463

[3] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].

BOYS, SF ;

BERNARDI, F .

MOLECULAR PHYSICS, 1970, 19 (04) :553-&

[4] Electronically excited states in size-selected solvated alkali metal atoms.: III.: Depletion spectroscopy of Na(NH3)n-clusters [J].

Brockhaus, P ;

Hertel, IV ;

Schulz, CP .

JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (01) :393-402

[5] SIZE-DEPENDENT PHOTODISSOCIATION CROSS-SECTIONS FOR SR+(NH3)N, N=3-6 - RYDBERG STATE FORMATION AND ELECTRON-TRANSFER [J].

DONNELLY, SG ;

FARRAR, JM .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5450-5459

[6] Solvation of magnesium and singly ionized magnesium atoms in NH3 clusters:: Theory and experiment [J].

Elhanine, M ;

Dukan, L ;

Maitre, P ;

Breckenridge, WH ;

Massick, S ;

Soep, B .

JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (24) :10912-10925

[7]

Frisch M. J., 2016, GAUSSIAN 16 REVISION

[8] Ionization induced relaxation in solvation structure:: A comparison between Na(H2O)n and Na(NH3)n [J].

Gao, Bing ;

Liu, Zhi-Feng .

JOURNAL OF CHEMICAL PHYSICS, 2007, 126 (08)

[9] STRUCTURES AND SPECTRA OF NA(NH3) (N=1,2) [J].

GREER, JC ;

HUGLIN, C ;

HERTEL, IV ;

AHLRICHS, R .

ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, 1994, 30 (01) :69-75

[10] AB-INITIO MO STUDY OF NA(NH3)(N) (N=1-6) CLUSTERS AND THEIR IONS - A SYSTEMATIC COMPARISON WITH HYDRATED NA CLUSTERS [J].

HASHIMOTO, K ;

MOROKUMA, K .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (14) :4151-4159

← 1 2 3 4 5 →