Are there neutral helium compounds which are stable in their ground state?. A theoretical investigation of HeBCH and HeBeO

Wolfram Koch; Jack R. Collins; Gemot Frenking

doi:10.1016/0009-2614(86)80134-8

Are there neutral helium compounds which are stable in their ground state?. A theoretical investigation of HeBCH and HeBeO

Wolfram Koch, Jack R. Collins, Gemot Frenking

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Abstract

At the MP4(SDTQ)/6-311G^{{black star}{black star}}//MP2/6-31G^{{black star}{black star}}+ ZPE level of theory, HeBCH is predicted to be unstable towards helium dissociation by -6.0 kcal mol, but HeBeO is calculated to be a stable molecule by + 3.2 kcal mol. Convened to the reaction enthalpy, the latter value increases to + 3.9 kcal mol.

Original language	English
Pages (from-to)	330-333
Number of pages	4
Journal	Chemical Physics Letters
Volume	132
Issue number	3
DOIs	https://doi.org/10.1016/0009-2614(86)80134-8
State	Published - 12 Dec 1986
Externally published	Yes

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title = "Are there neutral helium compounds which are stable in their ground state?. A theoretical investigation of HeBCH and HeBeO",

abstract = "At the MP4(SDTQ)/6-311G{black star}{black star}//MP2/6-31G{black star}{black star}+ ZPE level of theory, HeBCH is predicted to be unstable towards helium dissociation by -6.0 kcal mol, but HeBeO is calculated to be a stable molecule by + 3.2 kcal mol. Convened to the reaction enthalpy, the latter value increases to + 3.9 kcal mol.",

author = "Wolfram Koch and Collins, {Jack R.} and Gemot Frenking",

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T1 - Are there neutral helium compounds which are stable in their ground state?. A theoretical investigation of HeBCH and HeBeO

AU - Koch, Wolfram

AU - Collins, Jack R.

AU - Frenking, Gemot

PY - 1986/12/12

Y1 - 1986/12/12

N2 - At the MP4(SDTQ)/6-311G{black star}{black star}//MP2/6-31G{black star}{black star}+ ZPE level of theory, HeBCH is predicted to be unstable towards helium dissociation by -6.0 kcal mol, but HeBeO is calculated to be a stable molecule by + 3.2 kcal mol. Convened to the reaction enthalpy, the latter value increases to + 3.9 kcal mol.

AB - At the MP4(SDTQ)/6-311G{black star}{black star}//MP2/6-31G{black star}{black star}+ ZPE level of theory, HeBCH is predicted to be unstable towards helium dissociation by -6.0 kcal mol, but HeBeO is calculated to be a stable molecule by + 3.2 kcal mol. Convened to the reaction enthalpy, the latter value increases to + 3.9 kcal mol.

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DO - 10.1016/0009-2614(86)80134-8

M3 - 文章

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SP - 330

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

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ER -

Are there neutral helium compounds which are stable in their ground state?. A theoretical investigation of HeBCH and HeBeO

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