Dipole moments of highly vibrationally excited HCN: Theoretical prediction of an experimental diagnostic for delocalized states

Joel M. Bowman; Stephan Irle; Keiji Morokuma; Alec Wodtke

doi:10.1063/1.1364681

Dipole moments of highly vibrationally excited HCN: Theoretical prediction of an experimental diagnostic for delocalized states

Joel M. Bowman, Stephan Irle, Keiji Morokuma, Alec Wodtke

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32 Scopus citations

Abstract

A high quality global dipole surface for the HCN molecule was reported. The dipole moments of highly vibrational excited levels were discussed. The vibrational quantum number dependence of the dipole moment to distinguish unassigned delocalized states was analyzed between localized HCN states at high energy. It shows that a state specific dipole moments was obatined with high accuracy and precision.

Original language	English
Pages (from-to)	7923-7934
Number of pages	12
Journal	Journal of Chemical Physics
Volume	114
Issue number	18
DOIs	https://doi.org/10.1063/1.1364681
State	Published - May 8 2001
Externally published	Yes

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title = "Dipole moments of highly vibrationally excited HCN: Theoretical prediction of an experimental diagnostic for delocalized states",

abstract = "A high quality global dipole surface for the HCN molecule was reported. The dipole moments of highly vibrational excited levels were discussed. The vibrational quantum number dependence of the dipole moment to distinguish unassigned delocalized states was analyzed between localized HCN states at high energy. It shows that a state specific dipole moments was obatined with high accuracy and precision.",

author = "Bowman, {Joel M.} and Stephan Irle and Keiji Morokuma and Alec Wodtke",

year = "2001",

month = may,

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doi = "10.1063/1.1364681",

language = "English",

volume = "114",

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journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

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T1 - Dipole moments of highly vibrationally excited HCN

T2 - Theoretical prediction of an experimental diagnostic for delocalized states

AU - Bowman, Joel M.

AU - Irle, Stephan

AU - Morokuma, Keiji

AU - Wodtke, Alec

PY - 2001/5/8

Y1 - 2001/5/8

N2 - A high quality global dipole surface for the HCN molecule was reported. The dipole moments of highly vibrational excited levels were discussed. The vibrational quantum number dependence of the dipole moment to distinguish unassigned delocalized states was analyzed between localized HCN states at high energy. It shows that a state specific dipole moments was obatined with high accuracy and precision.

AB - A high quality global dipole surface for the HCN molecule was reported. The dipole moments of highly vibrational excited levels were discussed. The vibrational quantum number dependence of the dipole moment to distinguish unassigned delocalized states was analyzed between localized HCN states at high energy. It shows that a state specific dipole moments was obatined with high accuracy and precision.

UR - http://www.scopus.com/inward/record.url?scp=0035826621&partnerID=8YFLogxK

U2 - 10.1063/1.1364681

DO - 10.1063/1.1364681

M3 - Article

AN - SCOPUS:0035826621

SN - 0021-9606

VL - 114

SP - 7923

EP - 7934

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 18

ER -

Dipole moments of highly vibrationally excited HCN: Theoretical prediction of an experimental diagnostic for delocalized states

Abstract

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