Theoretical study of resonance formation in microhydrated molecules. I. Pyridine-(H2O)n, n=1,2,3,5

被引：15

作者：

Sieradzka, Agnieszka ^{[1
]}

Gorfinkiel, Jimena D. ^{[1
]}

机构：

[1] Open Univ, Sch Phys Sci, Walton Hall, Milton Keynes MK7 6AA, Bucks, England

来源：

JOURNAL OF CHEMICAL PHYSICS | 2017年 / 147卷 / 03期

基金：

英国工程与自然科学研究理事会;

关键词：

DENSITY-FUNCTIONAL THEORY; PYRIDINE; WATER; PYRIMIDINE; SCATTERING; ELECTRONS; CLUSTERS;

D O I：

10.1063/1.4993941

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：

We present R-matrix calculations for electron scattering from microhydrated pyridine. We studied the pyridine-H2O cluster at static-exchange (SE), SE + polarization, and close-coupling levels, and pyridine-(H2O)(n) n = 2, 3, and 5 at SE level only in order to investigate the effect of hydrogen bonding on the resonances of pyridine. We analyse the results in terms of direct and indirect effects. We observe that the total (direct plus indirect) effect of microhydration leads to the stabilization of all resonances studied, both shape and core-excited. The size of the shift is different for different resonances and seems to be linked to the dipole moment of the cluster. Published by AIP Publishing.

引用

页数：7

共 29 条

[11] Electron attachment to molecules in a cluster environment [J].

Fabrikant, I. I. ;

Caprasecca, S. ;

Gallup, G. A. ;

Gorfinkiel, J. D. .

JOURNAL OF CHEMICAL PHYSICS, 2012, 136 (18)

[12] Electronic changes due to thermal disorder of hydrogen bonds in liquids: Pyridine in an aqueous environment [J].

Fileti, EE ;

Coutinho, K ;

Malaspina, T ;

Canuto, S .

PHYSICAL REVIEW E, 2003, 67 (06) :7

[13] Electron collisions with the HCOOH•••(H2O)n complexes (n=1, 2) in liquid phase: The influence of microsolvation on the π* resonance of formic acid [J].

Freitas, T. C. ;

Coutinho, K. ;

Varella, M. T. do N. ;

Lima, M. A. P. ;

Canuto, S. ;

Bettega, M. H. F. .

JOURNAL OF CHEMICAL PHYSICS, 2013, 138 (17)

[14] Electron collisions with the CH2O-H2O complex [J].

Freitas, T. C. ;

Lima, M. A. P. ;

Canuto, S. ;

Bettega, M. H. F. .

PHYSICAL REVIEW A, 2009, 80 (06)

[15] Electron impact dissociative excitation of water within the adiabatic nuclei approximation [J].

Gorfinkiel, JD ;

Morgan, LA ;

Tennyson, J .

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 2002, 35 (03) :543-555

[16] Microhydration Prevents Fragmentation of Uracil and Thymine by Low-Energy Electrons [J].

Kocisek, J. ;

Pysanenko, A. ;

Farnik, M. ;

Fedor, J. .

JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2016, 7 (17) :3401-3405

[17] MOLECULAR POLARISABILITY - ELLIPSOIDS OF POLARISABILITY FOR CERTAIN FUNDAMENTAL HETEROCYCLES [J].

LEFEVRE, CG ;

LEFEVRE, RJW ;

RAO, BP ;

SMITH, MR .

JOURNAL OF THE CHEMICAL SOCIETY, 1959, (MAR) :1188-1192

[18]

Lide DR, 1994, HDB CHEM PHYS

[19] Shape and core excited resonances in electron collisions with diazines [J].

Masin, Zdenek ;

Gorfinkiel, Jimena D. .

JOURNAL OF CHEMICAL PHYSICS, 2012, 137 (20)

[20] ELECTRON-TRANSMISSION STUDY OF THE TEMPORARY ANION STATES OF SUBSTITUTED PYRIDINES [J].

MODELLI, A ;

BURROW, PD .

JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 1983, 32 (03) :263-276

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