Modeling the microhydration of protonated alanine

Journal of Physical Chemistry B

Volumn 112, Issue 32, 2008, Pages 9896-9902

  Michaux, Catherine ^a,b   Wouters, Johan ^a   Perpète, Eric A ^a,b   Jacquemin, Denis ^a,b  

^a UNIVERSITY OF NAMUR   (Belgium)

^b FUND FOR SCIENTIFIC RESEARCH   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

CONFORMATIONAL ANALYSES; MICROSOLVATION; PROTONATED; WATER MOLECULES;

EID: 50549101965     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp803476k     Document Type: Conference Paper

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52. n complexes, the hydrogen bond stretching frequencies are very sensitive to anharmonic factors (see ref 33), so that the evolution of the vibrational frequencies (ramer than their absolute value) is helpful. For this reason, no scaling factor has been applied to these values.
53. As anharmonic effects tend to significantly decrease the vibrational frequencies especially for the H-bond elongations, we indeed foresee that the computed harmonic red-shifts are underestimated.
54. A values as reference for the vibrational frequency.
55. A4 values as reference for the vibrational frequency.
56. A 0.95 vibrational scaling factor is used to obtain these values.