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

[1]

[Anonymous], 2005, JOURNAL

[2]

[Anonymous], NSRDSNBS10

[3] Electron-induced damage of DNA and its components: Experiments and theoretical models [J].

Baccarelli, Isabella ;

Bald, Ilko ;

Gianturco, Franco A. ;

Illenberger, Eugen ;

Kopyra, Janina .

PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 2011, 508 (1-2) :1-44

[4] Shape resonances in the elastic scattering of slow electrons by pyridine [J].

Barbosa, Alessandra S. ;

Pastega, Diego F. ;

Bettega, Marcio H. F. .

PHYSICAL REVIEW A, 2013, 88 (02)

[5]

Boudaïffa B, 2000, SCIENCE, V287, P1658, DOI 10.1126/science.287.5458.1658

[6]

Burke P. G., 2011, R MATRIX THEORY ATOM

[7] UKRmol: a low-energy electron- and positron-molecule scattering suite [J].

Carr, J. M. ;

Galiatsatos, P. G. ;

Gorfinkiel, J. D. ;

Harvey, A. G. ;

Lysaght, M. A. ;

Madden, D. ;

Masin, Z. ;

Plummer, M. ;

Tennyson, J. ;

Varambhia, H. N. .

EUROPEAN PHYSICAL JOURNAL D, 2012, 66 (03)

[8] DIPOLE-MOMENT OF WATER FROM STARK MEASUREMENTS OF H2O, HDO, AND D2O [J].

CLOUGH, SA ;

BEERS, Y ;

KLEIN, GP ;

ROTHMAN, LS .

JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (05) :2254-2259

[9] Communication: Transient anion states of phenol•••(H2O)n (n=1, 2) complexes: Search for microsolvation signatures [J].

de Oliveira, Eliane M. ;

Freitas, Thiago C. ;

Coutinho, Kaline ;

Varella, Marcio T. do N. ;

Canuto, Sylvio ;

Lima, Marco A. P. ;

Bettega, Marcio H. F. .

JOURNAL OF CHEMICAL PHYSICS, 2014, 141 (05)

[10] Density functional theory study of the hydrogen-bonded pyridine-H2O complex:: A comparison with RHF and MP2 methods and with experimental data [J].

Dkhissi, A ;

Adamowicz, L ;

Maes, G .

JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (10) :2112-2119

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