Application of multipolar charge models and molecular dynamics simulations to study stark shifts in inhomogeneous electric fields

Journal of Physical Chemistry A

Volumn 113, Issue 47, 2009, Pages 13199-13209

  Devereux, Michael ^a   Plattner, Nuria ^a   Meuwly, Markus ^a  

^a UNIVERSITY OF BASEL   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; ACTIVE SITE; ATOMIC MULTIPOLE MOMENTS; CCSD CALCULATIONS; CHARGE MODELS; DENSITY FUNCTIONAL THEORY CALCULATIONS; FORCE FIELDS; HEXAGONAL ICE; INHOMOGENEOUS ELECTRIC FIELDS; LOCAL ELECTRIC FIELD; MD SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; MULTIPOLES; PERMANENT DIPOLES; POINT CHARGE MODELS; STARK SHIFT; STARK SPECTROSCOPY; TEST FIELDS; TEST SYSTEMS; TUNING RATES; UNIFORM FIELDS; VIBRATIONAL FREQUENCY SHIFT; VIBRATIONAL RESPONSE; WEAKENING EFFECT;

ATOMS; DENSITY FUNCTIONAL THEORY; ELECTRIC FIELD MEASUREMENT; ELECTRIC FIELDS; MOLECULAR DYNAMICS;

SIMULATORS;

CARBON MONOXIDE; HYDROGEN;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; ELECTROMAGNETIC FIELD; QUANTUM THEORY;

CARBON MONOXIDE; COMPUTER SIMULATION; ELECTROMAGNETIC FIELDS; HYDROGEN; MODELS, CHEMICAL; QUANTUM THEORY;

EID: 72949109178     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp903954t     Document Type: Article

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