Semiclassical "Divide-and-Conquer" Method for Spectroscopic Calculations of High Dimensional Molecular Systems

被引：56

作者：

Ceotto, Michele ^{[1
]}

Di Liberto, Giovanni ^{[1
]}

Conte, Riccardo ^{[1
]}

机构：

[1] Univ Milan, Dipartimento Chim, Via C Golgi 19, I-20133 Milan, Italy

来源：

PHYSICAL REVIEW LETTERS | 2017年 / 119卷 / 01期

基金：

欧洲研究理事会;

关键词：

INITIAL-VALUE REPRESENTATION; VIBRATIONAL-ENERGY LEVELS; CLASSICAL S-MATRIX; COHERENT STATES; ROVIBRATIONAL ENERGIES; POLYATOMIC-MOLECULES; QUANTUM-MECHANICS; EXCITED MOLECULES; POTENTIAL-ENERGY; PHASE-SPACE;

D O I：

10.1103/PhysRevLett.119.010401

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A new semiclassical "divide-and-conquer" method is presented with the aim of demonstrating that quantum dynamics simulations of high dimensional molecular systems are doable. The method is first tested by calculating the quantum vibrational power spectra of water, methane, and benzene-three molecules of increasing dimensionality for which benchmark quantum results are available-and then applied to C-60, a system characterized by 174 vibrational degrees of freedom. Results show that the approach can accurately account for quantum anharmonicities, purely quantum features like overtones, and the removal of degeneracy when the molecular symmetry is broken.

引用

页数：7

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