Investigation into the properties of physical chemistry of methane series by density functional theory

The density functional theory method using B3' exchange and Lee-Yang-Parr's correlation function (B3LYP) with 6-31G** basis set were used to study and optimize equilibrium structure and fundamental vibrational frequencies in the equilibrium for CH4, CH3D, CH2D2, CHD3 and CD4. The relative...

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Detalles Bibliográficos
Autores principales: LuChunHai, Chen Wai Kai, Liao Jun Sheng, Sun Ying, WangXiaoLin
Lenguaje:chi
Publicado: 2002
Materias:
Other Fields of Physics
Acceso en línea:http://cds.cern.ch/record/747259
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author LuChunHai
Chen Wai Kai
Liao Jun Sheng
Sun Ying
WangXiaoLin
author_facet LuChunHai
Chen Wai Kai
Liao Jun Sheng
Sun Ying
WangXiaoLin
author_sort LuChunHai
collection CERN
description The density functional theory method using B3' exchange and Lee-Yang-Parr's correlation function (B3LYP) with 6-31G** basis set were used to study and optimize equilibrium structure and fundamental vibrational frequencies in the equilibrium for CH4, CH3D, CH2D2, CHD3 and CD4. The relative result error from 1.1% to 6.3% were obtained between the calculation and the observation values of fundamental vibrational frequencies. After scaled, the relative result error is between 0.1% and - 2.9%. This method is used to study period properties of methane that some hydrogen atoms are replaced by tritium atoms. Following deuterium or tritium atom number rising in methane, entropy increases, but zero-point vibrational energy, heat capacity and enthalpy reduces
id cern-747259
institution Organización Europea para la Investigación Nuclear
language chi
publishDate 2002
record_format invenio
spelling cern-7472592019-09-30T06:29:59Zhttp://cds.cern.ch/record/747259chiLuChunHaiChen Wai KaiLiao Jun ShengSun YingWangXiaoLinInvestigation into the properties of physical chemistry of methane series by density functional theoryOther Fields of PhysicsThe density functional theory method using B3' exchange and Lee-Yang-Parr's correlation function (B3LYP) with 6-31G** basis set were used to study and optimize equilibrium structure and fundamental vibrational frequencies in the equilibrium for CH4, CH3D, CH2D2, CHD3 and CD4. The relative result error from 1.1% to 6.3% were obtained between the calculation and the observation values of fundamental vibrational frequencies. After scaled, the relative result error is between 0.1% and - 2.9%. This method is used to study period properties of methane that some hydrogen atoms are replaced by tritium atoms. Following deuterium or tritium atom number rising in methane, entropy increases, but zero-point vibrational energy, heat capacity and enthalpy reducesCAEP-0124oai:cds.cern.ch:7472592002
spellingShingle Other Fields of Physics
LuChunHai
Chen Wai Kai
Liao Jun Sheng
Sun Ying
WangXiaoLin
Investigation into the properties of physical chemistry of methane series by density functional theory
title Investigation into the properties of physical chemistry of methane series by density functional theory
title_full Investigation into the properties of physical chemistry of methane series by density functional theory
title_fullStr Investigation into the properties of physical chemistry of methane series by density functional theory
title_full_unstemmed Investigation into the properties of physical chemistry of methane series by density functional theory
title_short Investigation into the properties of physical chemistry of methane series by density functional theory
title_sort investigation into the properties of physical chemistry of methane series by density functional theory
topic Other Fields of Physics
url http://cds.cern.ch/record/747259
work_keys_str_mv AT luchunhai investigationintothepropertiesofphysicalchemistryofmethaneseriesbydensityfunctionaltheory
AT chenwaikai investigationintothepropertiesofphysicalchemistryofmethaneseriesbydensityfunctionaltheory
AT liaojunsheng investigationintothepropertiesofphysicalchemistryofmethaneseriesbydensityfunctionaltheory
AT sunying investigationintothepropertiesofphysicalchemistryofmethaneseriesbydensityfunctionaltheory
AT wangxiaolin investigationintothepropertiesofphysicalchemistryofmethaneseriesbydensityfunctionaltheory

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