Calculation of the electronic spectra of molecules in solution and on surfaces

被引：51

作者：

Besley, NA ^{[1
]}

机构：

[1] Univ Nottingham, Sch Chem, Nottingham NG7 2RD, England

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 390卷 / 1-3期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1016/j.cplett.2004.04.004

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：

An approach is presented to calculate the electronic spectra of molecules in solution or adsorbed on surfaces. Through limiting electronic excitations to include only those between orbitals localized on the solute or adsorbant, large computational savings are achieved with minimal additional error. This approach has been implemented within time-dependent density functional theory and single excitation configuration interaction. Calculations of the electronic spectrum of formamide in water and carbon monoxide on the Ni(1 1 1) surface illustrate the method. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：124 / 129

页数：6

共 36 条

[21] ELECTRONIC-STRUCTURE OF CO ADSORBED ON SMALL CU CLUSTERS - THEORETICAL-STUDY ON EXCITED-STATES [J].

MOCHIZUKI, Y ;

TANAKA, K ;

OHNO, K ;

TATEWAKI, H .

PHYSICAL REVIEW B, 1989, 39 (16) :11907-11913

[22] ELECTRONIC POPULATION ANALYSIS ON LCAO-MO MOLECULAR WAVE FUNCTIONS .1. [J].

MULLIKEN, RS .

JOURNAL OF CHEMICAL PHYSICS, 1955, 23 (10) :1833-1840

[23]

NETZER FP, 1985, SURF SCI, V160, pL509, DOI 10.1016/0039-6028(85)90775-7

[24] ELECTRONIC EXCITATIONS ON CLEAN AND ADSORBATE COVERED PD(111) BY ANGLE RESOLVED ELECTRON-ENERGY LOSS SPECTROSCOPY [J].

NETZER, FP ;

ELGOMATI, MM .

SURFACE SCIENCE, 1983, 124 (01) :26-38

[25] Electric moments of molecules in liquids [J].

Onsager, L .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1936, 58 :1486-1493

[26] Solvent effects on the electronic absorption spectrum of formamide studied by a sequential Monte Carlo/quantum mechanical approach [J].

Rocha, WR ;

Martins, VM ;

Coutinho, K ;

Canuto, S .

THEORETICAL CHEMISTRY ACCOUNTS, 2002, 108 (01) :31-37

[27] The electronic spectrum of N-methylacetamide in aqueous solution:: a sequential Monte Carlo/quantum mechanical study [J].

Rocha, WR ;

De Almeida, KJ ;

Coutinho, K ;

Canuto, S .

CHEMICAL PHYSICS LETTERS, 2001, 345 (1-2) :171-178

[28] QM/MM Car-Parrinello molecular dynamics study of the solvent effects on the ground state and on the first excited singlet state of acetone in water [J].

Röhrig, UF ;

Frank, I ;

Hutter, J ;

Laio, A ;

VandeVondele, J ;

Rothlisberger, U .

CHEMPHYSCHEM, 2003, 4 (11) :1177-1182

[29] Multiconfigurational perturbation theory: Applications in electronic spectroscopy [J].

Roos, BO ;

Andersson, K ;

Fulscher, MP ;

Malmqvist, PA ;

SerranoAndres, L ;

Pierloot, K ;

Merchan, M .

ADVANCES IN CHEMICAL PHYSICS, VOL XCIII, 1996, 93 :219-331

[30] Theoretical study of the electronic spectroscopy of peptides .1. The peptidic bond: Primary, secondary, and tertiary amides [J].

SerranoAndres, L ;

Fulscher, MP .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1996, 118 (48) :12190-12199

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