Quantum effects on vibrational and electronic spectra of hydrazine studied by "On-the-Fly" ab initio ring polymer molecular dynamics

Journal of Physical Chemistry A

Volumn 113, Issue 10, 2009, Pages 1985-1994

  Kaczmarek, Anna ^a,b   Shiga, Motoyuki ^b,c   Marx, Dominik ^a  

^a RUHR UNIVERSITY BOCHUM   (Germany)

^b NICOLAUS COPERNICUS UNIVERSITY   (Poland)

^c JAPAN ATOMIC ENERGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; AB-INITIO; ANHARMONIC VIBRATIONS; BORN-OPPENHEIMER POTENTIAL ENERGY SURFACES; CLASSICAL APPROXIMATIONS; COMPUTATIONAL APPROACHES; ELECTRONIC STRUCTURE CALCULATIONS; EQUILIBRIUM STRUCTURES; FINITE TEMPERATURES; MOLECULAR DYNAMICS SIMULATIONS; NORMAL-MODE ANALYSIS; NUCLEAR MOTIONS; ON THE FLIES; PATH INTEGRALS; PATH-INTEGRAL MOLECULAR DYNAMICS; QUANTUM EFFECTS; QUANTUM MECHANICALS; RING POLYMERS; ROOM TEMPERATURES; SPECTROSCOPIC PROPERTIES; STRUCTURE AND DYNAMICS; STRUCTURE DETERMINATIONS; THERMAL ACTIVATIONS; VIBRATIONAL AND ELECTRONIC SPECTRUM;

ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; HYDRAZINE; MOLECULAR DYNAMICS; MOLECULAR SPECTROSCOPY; POLYMERS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; SEMICONDUCTOR QUANTUM WIRES; SURFACE PHENOMENA; VIBRATIONS (MECHANICAL);

QUANTUM THEORY;

EID: 63849325315     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp8081936     Document Type: Article

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