Kevin Gooniah, Hanshika Jhurree, L. Rhyman, I. Alswaidan, H. Fun, R. Somanah, P. Ramasami
{"title":"Structural, spectroscopic and energetic parameters of P-bearing species having astrophysical importance","authors":"Kevin Gooniah, Hanshika Jhurree, L. Rhyman, I. Alswaidan, H. Fun, R. Somanah, P. Ramasami","doi":"10.1080/23311940.2015.1070661","DOIUrl":null,"url":null,"abstract":"Abstract Molecular parameters such as equilibrium structure, dipole moment, rotational constant, harmonic frequency, IR intensity, adiabatic electron affinity, atomisation energy and ionisation potential of some P-bearing molecules PS, PO and HC3P in their neutral, cationic and anionic forms were investigated using the popular B3LYP hybrid density functional with four basis sets 6-311++G(2df,2pd), 6-311++G(3df,3pd), cc-pVTZ and aug-cc-pVTZ. The computed data conform well to those existing in the literature. Therefore, the predicted data for those molecules or ions which are not available in the literature should be reliable.","PeriodicalId":43050,"journal":{"name":"Cogent Physics","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2015-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1080/23311940.2015.1070661","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Cogent Physics","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1080/23311940.2015.1070661","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
Abstract
Abstract Molecular parameters such as equilibrium structure, dipole moment, rotational constant, harmonic frequency, IR intensity, adiabatic electron affinity, atomisation energy and ionisation potential of some P-bearing molecules PS, PO and HC3P in their neutral, cationic and anionic forms were investigated using the popular B3LYP hybrid density functional with four basis sets 6-311++G(2df,2pd), 6-311++G(3df,3pd), cc-pVTZ and aug-cc-pVTZ. The computed data conform well to those existing in the literature. Therefore, the predicted data for those molecules or ions which are not available in the literature should be reliable.
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