東華大學圖書館 |

Language: English

Help

回圖書館首頁

手機版館藏查詢

Back

Switch To: Labeled | MARC Mode | ISBD

Theoretical modeling of vibrational ...

Thomas, Martin.

Linked to FindBook

Google Book

Amazon

博客來

Theoretical modeling of vibrational spectra in the liquid phase

Record Type:	Electronic resources : Monograph/item
Title/Author:	Theoretical modeling of vibrational spectra in the liquid phase/ by Martin Thomas.
Author:	Thomas, Martin.
Published:	Cham :Springer International Publishing : : 2017.,
Description:	xxxiv, 184 p. :ill., digital ;24 cm.
[NT 15003449]:	Introduction -- Theoretical Background -- Methodological Developments -- Applications -- Conclusion and Outlook -- Computational Details -- Mathematical Derivations -- The Method of Imaginary Time Propagation.
Contained By:	Springer eBooks
Subject:	Vibrational spectra. -
Online resource:	http://dx.doi.org/10.1007/978-3-319-49628-3
ISBN:	9783319496283

Theoretical modeling of vibrational spectra in the liquid phase
Thomas, Martin.

Theoretical modeling of vibrational spectra in the liquid phase[electronic resource] /by Martin Thomas. - Cham :Springer International Publishing :2017. - xxxiv, 184 p. :ill., digital ;24 cm. - Springer theses,2190-5053. - Springer theses..

Introduction -- Theoretical Background -- Methodological Developments -- Applications -- Conclusion and Outlook -- Computational Details -- Mathematical Derivations -- The Method of Imaginary Time Propagation.

This thesis provides a comprehensive description of methods used to compute the vibrational spectra of liquid systems by molecular dynamics simulations. The author systematically introduces theoretical basics and discusses the implications of approximating the atomic nuclei as classical particles. The strengths of the methodology are demonstrated through several different examples. Of particular interest are ionic liquids, since their properties are governed by strong and diverse intermolecular interactions in the liquid state. As a novel contribution to the field, the author presents an alternative route toward infrared and Raman intensities on the basis of a Voronoi tessellation of the electron density. This technique is superior to existing approaches regarding the computational resources needed. Moreover, this book presents an innovative approach to obtaining the magnetic moments and vibrational circular dichroism spectra of liquids, and demonstrates its excellent agreement with experimental reference data.

ISBN: 9783319496283

Standard No.: 10.1007/978-3-319-49628-3doiSubjects--Topical Terms:

592636
Vibrational spectra.

LC Class. No.: QD96.V53

Dewey Class. No.: 543.54

Theoretical modeling of vibrational spectra in the liquid phase
LDR:02231nmm a2200325 a 4500 001 2088999
003 DE-He213
005 20161224034542.0
006 m d
007 cr nn 008maaau
008 171013s2017 gw s 0 eng d
020 $a 9783319496283 $q (electronic bk.)
020 $a 9783319496276 $q (paper)
024 7 $a 10.1007/978-3-319-49628-3 $2 doi
035 $a 978-3-319-49628-3
040 $a GP $c GP
041 0 $a eng
050 4 $a QD96.V53
072 7 $a PNRP $2 bicssc
072 7 $a SCI013050 $2 bisacsh
082 0 4 $a 543.54 $2 23
090 $a QD96.V53 $b T459 2017
100 1 $a Thomas, Martin. $3 3219229
245 1 0 $a Theoretical modeling of vibrational spectra in the liquid phase $h [electronic resource] / $c by Martin Thomas.
260 $a Cham : $b Springer International Publishing : $b Imprint: Springer, $c 2017.
300 $a xxxiv, 184 p. : $b ill., digital ; $c 24 cm.
490 1 $a Springer theses, $x 2190-5053
505 0 $a Introduction -- Theoretical Background -- Methodological Developments -- Applications -- Conclusion and Outlook -- Computational Details -- Mathematical Derivations -- The Method of Imaginary Time Propagation.
520 $a This thesis provides a comprehensive description of methods used to compute the vibrational spectra of liquid systems by molecular dynamics simulations. The author systematically introduces theoretical basics and discusses the implications of approximating the atomic nuclei as classical particles. The strengths of the methodology are demonstrated through several different examples. Of particular interest are ionic liquids, since their properties are governed by strong and diverse intermolecular interactions in the liquid state. As a novel contribution to the field, the author presents an alternative route toward infrared and Raman intensities on the basis of a Voronoi tessellation of the electron density. This technique is superior to existing approaches regarding the computational resources needed. Moreover, this book presents an innovative approach to obtaining the magnetic moments and vibrational circular dichroism spectra of liquids, and demonstrates its excellent agreement with experimental reference data.
650 0 $a Vibrational spectra. $3 592636
650 0 $a Chemistry, Physical and theoretical. $3 518364
650 0 $a Chemistry. $3 516420
650 2 4 $a Theoretical and Computational Chemistry. $3 890863
710 2 $a SpringerLink (Online service) $3 836513
773 0 $t Springer eBooks
830 0 $a Springer theses. $3 1314442
856 4 0 $u http://dx.doi.org/10.1007/978-3-319-49628-3
950 $a Chemistry and Materials Science (Springer-11644)