Direct Path-Integral Monte-Carlo simulations of H5+/D5+ clusters: thermal equilibrium state properties

被引：1

作者：

Prosmiti, R. ^{[1
]}

Barragan, P. ^{[2
]}

Perez de Tudela, R. ^{[1
]}

Villarreal, P. ^{[1
]}

Delgado-Barrio, G. ^{[1
]}

机构：

[1] CSIC, Inst Fundamental Phys, Serrano 123, Madrid 28006, Spain

[2] Univ BordeauxI, CELIA, UMR CNRS 5107, CEA 351 Course Libert, F-33054 Talence, France

来源：

XXVII INTERNATIONAL CONFERENCE ON PHOTONIC, ELECTRONIC AND ATOMIC COLLISIONS (ICPEAC 2011), PTS 1-15 | 2012年 / 388卷

关键词：

D O I：

10.1088/1742-6596/388/12/122001

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

Classical and path integral Monte Carlo studies for the H-5(+) cluster and its deuterated counterpart are reported, based on an analytical CCSD(T) potential surface, and a novel realistic DFT "on the fly" based potential schemes. Thermal equilibrium energies and probability density distributions are obtained for H-5(+) and D-5(+), and their molecular structure shows strong spatial delocalization with highly anharmonic character. The implementation of such combined PIMC/DFT approach to study nuclear quantum fluctuation on the electronic properties of larger protonated hydrogen clusters is also discussed.

引用

页数：1

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