Molecular Dynamics of Chiral Molecules in Hyperspherical Coordinates

被引：4
|
作者：
Lombardi, Andrea [1 ,2 ]
Palazzetti, Federico [1 ]
Aquilanti, Vincenzo [1 ]
机构：
[1] Univ Perugia, Dipartimento Chim Biol & Biotecnol, Perugia, Italy
[2] Consortium Computat Mol & Mat Sci CMS2, Via Elce Sotto 8, I-06123 Perugia, Italy
来源：
COMPUTATIONAL SCIENCE AND ITS APPLICATIONS - ICCSA 2019, PT VI: 19TH INTERNATIONAL CONFERENCE, SAINT PETERSBURG, RUSSIA, JULY 14, 2019, PROCEEDINGS, PART VI | 2019年 / 11624卷
关键词：
Molecular chirality; Chiral discrimination; Chiral recognition; Hyperspherical coordinates; Intermolecular interactions; Molecular collisions; POTENTIAL-ENERGY SURFACES; AR SOLVATION SHELLS; AB-INITIO; POLYATOMIC SYSTEMS; RATE COEFFICIENTS; FALSE CHIRALITY; EXACT QUANTUM; BASIS-SET; SIMULATION; HARMONICS;
D O I：
10.1007/978-3-030-24311-1_30
中图分类号：
TP301 [理论、方法];
学科分类号：
081202 ;
摘要：
The role of chirality in molecular collisions, in connection to chiral discrimination, lacks a striking experimental demonstration. This is due to difficulties in setting up apparatuses allowing for a strict control of the spatial distribution and alignment of the molecules and to lack of adequate theoretical and computational approaches to design experiments, anticipate results and interpret data. Here we illustrate a theoretical approach to the description of chiral effects in collisions to search for a stereo-directional origin of chiral discrimination.
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页码：413 / 427
页数：15
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