A new ab initio potential energy surface for the collisional excitation of HCN by para- and ortho-H2.
Identifieur interne : 000151 ( PubMed/Corpus ); précédent : 000150; suivant : 000152A new ab initio potential energy surface for the collisional excitation of HCN by para- and ortho-H2.
Auteurs : Otoniel Denis-Alpizar ; Yulia Kalugina ; Thierry Stoecklin ; Mario Hernández Vera ; François LiqueSource :
- The Journal of chemical physics [ 1089-7690 ] ; 2013.
Abstract
We present a new four-dimensional potential energy surface for the collisional excitation of HCN by H2. Ab initio calculations of the HCN-H2 van der Waals complex, considering both molecules as rigid rotors, were carried out at the explicitly correlated coupled cluster with single, double, and perturbative triple excitations [CCSD(T)-F12a] level of theory using an augmented correlation-consistent triple zeta (aVTZ) basis set. The equilibrium structure is linear HCN-H2 with the nitrogen pointing towards H2 at an intermolecular separation of 7.20 a0. The corresponding well depth is -195.20 cm(-1). A secondary minimum of -183.59 cm(-1) was found for a T-shape configuration with the H of HCN pointing to the center of mass of H2. We also determine the rovibrational energy levels of the HCN-para-H2 and HCN-ortho-H2 complexes. The calculated dissociation energies for the para and ortho complexes are 37.79 cm(-1) and 60.26 cm(-1), respectively. The calculated ro-vibrational transitions in the HCN-H2 complex are found to agree by more than 0.5% with the available experimental data, confirming the accuracy of the potential energy surface.
DOI: 10.1063/1.4833676
PubMed: 24329062
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Ab initio calculations of the HCN-H2 van der Waals complex, considering both molecules as rigid rotors, were carried out at the explicitly correlated coupled cluster with single, double, and perturbative triple excitations [CCSD(T)-F12a] level of theory using an augmented correlation-consistent triple zeta (aVTZ) basis set. The equilibrium structure is linear HCN-H2 with the nitrogen pointing towards H2 at an intermolecular separation of 7.20 a0. The corresponding well depth is -195.20 cm(-1). A secondary minimum of -183.59 cm(-1) was found for a T-shape configuration with the H of HCN pointing to the center of mass of H2. We also determine the rovibrational energy levels of the HCN-para-H2 and HCN-ortho-H2 complexes. The calculated dissociation energies for the para and ortho complexes are 37.79 cm(-1) and 60.26 cm(-1), respectively. The calculated ro-vibrational transitions in the HCN-H2 complex are found to agree by more than 0.5% with the available experimental data, confirming the accuracy of the potential energy surface.</div></front></TEI><pubmed><MedlineCitation Status="PubMed-not-MEDLINE" Owner="NLM"><PMID Version="1">24329062</PMID><DateCreated><Year>2013</Year><Month>12</Month><Day>16</Day></DateCreated><DateCompleted><Year>2014</Year><Month>08</Month><Day>06</Day></DateCompleted><DateRevised><Year>2013</Year><Month>12</Month><Day>16</Day></DateRevised><Article PubModel="Print"><Journal><ISSN IssnType="Electronic">1089-7690</ISSN><JournalIssue CitedMedium="Internet"><Volume>139</Volume><Issue>22</Issue><PubDate><Year>2013</Year><Month>Dec</Month><Day>14</Day></PubDate></JournalIssue><Title>The Journal of chemical physics</Title><ISOAbbreviation>J Chem Phys</ISOAbbreviation></Journal><ArticleTitle>A new ab initio potential energy surface for the collisional excitation of HCN by para- and ortho-H2.</ArticleTitle><Pagination><MedlinePgn>224301</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1063/1.4833676</ELocationID><Abstract><AbstractText>We present a new four-dimensional potential energy surface for the collisional excitation of HCN by H2. Ab initio calculations of the HCN-H2 van der Waals complex, considering both molecules as rigid rotors, were carried out at the explicitly correlated coupled cluster with single, double, and perturbative triple excitations [CCSD(T)-F12a] level of theory using an augmented correlation-consistent triple zeta (aVTZ) basis set. The equilibrium structure is linear HCN-H2 with the nitrogen pointing towards H2 at an intermolecular separation of 7.20 a0. The corresponding well depth is -195.20 cm(-1). A secondary minimum of -183.59 cm(-1) was found for a T-shape configuration with the H of HCN pointing to the center of mass of H2. We also determine the rovibrational energy levels of the HCN-para-H2 and HCN-ortho-H2 complexes. The calculated dissociation energies for the para and ortho complexes are 37.79 cm(-1) and 60.26 cm(-1), respectively. The calculated ro-vibrational transitions in the HCN-H2 complex are found to agree by more than 0.5% with the available experimental data, confirming the accuracy of the potential energy surface.</AbstractText></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Denis-Alpizar</LastName><ForeName>Otoniel</ForeName><Initials>O</Initials><AffiliationInfo><Affiliation>Université de Bordeaux, ISM, CNRS UMR 5255, 33405 Talence Cedex, France.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Kalugina</LastName><ForeName>Yulia</ForeName><Initials>Y</Initials><AffiliationInfo><Affiliation>LOMC - UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 540, 76058, Le Havre, France.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Stoecklin</LastName><ForeName>Thierry</ForeName><Initials>T</Initials><AffiliationInfo><Affiliation>Université de Bordeaux, ISM, CNRS UMR 5255, 33405 Talence Cedex, France.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Vera</LastName><ForeName>Mario Hernández</ForeName><Initials>MH</Initials><AffiliationInfo><Affiliation>LOMC - UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 540, 76058, Le Havre, France.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Lique</LastName><ForeName>François</ForeName><Initials>F</Initials><AffiliationInfo><Affiliation>Departamento de Física, Universidad de Matanzas, Matanzas 40100, Cuba.</Affiliation></AffiliationInfo></Author></AuthorList><Language>ENG</Language><PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType></PublicationTypeList></Article><MedlineJournalInfo><Country>United States</Country><MedlineTA>J Chem Phys</MedlineTA><NlmUniqueID>0375360</NlmUniqueID><ISSNLinking>0021-9606</ISSNLinking></MedlineJournalInfo></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="entrez"><Year>2013</Year><Month>12</Month><Day>17</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2013</Year><Month>12</Month><Day>18</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2013</Year><Month>12</Month><Day>18</Day><Hour>6</Hour><Minute>1</Minute></PubMedPubDate></History><PublicationStatus>ppublish</PublicationStatus><ArticleIdList><ArticleId IdType="pubmed">24329062</ArticleId><ArticleId IdType="doi">10.1063/1.4833676</ArticleId></ArticleIdList></PubmedData></pubmed></record>Pour manipuler ce document sous Unix (Dilib)
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