Molecular quantum mechanical gradients within the polarizable embedding approach-Application to the internal vibrational Stark shift of acetophenone

Journal of Chemical Physics

Volumn 142, Issue 3, 2015, Pages

  List, Nanna Holmgaard ^a   Beerepoot, Maarten T P ^b   Olsen, Jógvan Magnus Haugaard ^a,c   Gao, Bin ^b   Ruud, Kenneth ^b   Jensen, Hans Jørgen Aagaard ^a   Kongsted, Jacob ^a  

^a UNIVERSITY OF SOUTHERN DENMARK   (Denmark)

^b UNIVERSITY OF TROMSØ   (Norway)

^c EPFL   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELECTRIC FIELDS; KETONES; QUANTUM THEORY;

ANALYTICAL GRADIENTS; GEOMETRY OPTIMIZATION; KOHN-SHAM DENSITY-FUNCTIONAL THEORY; LENNARD-JONES PARAMETERS; LOCAL ELECTRIC FIELD; SELF-CONSISTENT FIELD; STRUCTURAL MODIFICATIONS; VIBRATIONAL ANALYSIS;

VIBRATIONS (MECHANICAL);

ACETOPHENONE; ACETOPHENONE DERIVATIVE; DIMETHYL SULFOXIDE; SOLVENT; WATER;

ANISOTROPY; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; HYDROGEN BOND; QUANTUM THEORY; STATIC ELECTRICITY; VIBRATION;

ACETOPHENONES; ANISOTROPY; COMPUTER SIMULATION; DIMETHYL SULFOXIDE; HYDROGEN BONDING; MODELS, MOLECULAR; MOLECULAR STRUCTURE; QUANTUM THEORY; SOLVENTS; STATIC ELECTRICITY; VIBRATION; WATER;

EID: 84923817240     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4905909     Document Type: Article

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