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Interaction-induced electric (hyper)polarizability in the dihydrogen–neon pair: basis set and electron correlation effects
We investigated the interaction (hyper)polarizability of neon–dihydrogen pairs by performing high-level ab initio calculations with atom/molecule-specific, purpose-oriented Gaussian basis sets. We obtained interaction-induced electric properties at the SCF, MP2, and CCSD levels of theory. At the CCS...
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| Published in: | Journal of molecular modeling 2018-09, Vol.24 (9), p.265-14, Article 265 |
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| Main Authors: | , , |
| Format: | Article |
| Language: | English |
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| cites | cdi_FETCH-LOGICAL-c372t-ba1a36f8b7c9a95ae2a38b13c1c68b337b70ff93bc6ee3d5f114d6c02fa16a303 |
| container_end_page | 14 |
| container_issue | 9 |
| container_start_page | 265 |
| container_title | Journal of molecular modeling |
| container_volume | 24 |
| creator | Haskopoulos, Anastasios Maroulis, George Bancewicz, T. |
| description | We investigated the interaction (hyper)polarizability of neon–dihydrogen pairs by performing high-level ab initio calculations with atom/molecule-specific, purpose-oriented Gaussian basis sets. We obtained interaction-induced electric properties at the SCF, MP2, and CCSD levels of theory. At the CCSD level, for the T-shaped configuration, around the respective potential minimum of 6.437
a
0
, the interaction-induced mean first hyperpolarizability varies for 5 |
| doi_str_mv | 10.1007/s00894-018-3801-x |
| format | article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_2098771989</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2098066099</sourcerecordid><originalsourceid>FETCH-LOGICAL-c372t-ba1a36f8b7c9a95ae2a38b13c1c68b337b70ff93bc6ee3d5f114d6c02fa16a303</originalsourceid><addsrcrecordid>eNp1kc9q3DAQh0VpaZYkD9BLEfSSHtTMSGvJ6q2E_gkEeknPRpbHWQWv7Eo2ZEsPfYe-YZ-k2m7SQiGngZlvfjPwMfYC4Q0CmPMMUNu1AKyFqgHF3RO2AruuRQVSPWUr1AhC2jUcsdOcbwEAZaUrKZ-zIwVoUGmzYt8v40zJ-TmMUYTYLZ46TgP5OQXPzza7idLraRxcCt9cG4Yw73iIfN4Q78Jm16XxhuKvHz8jjZFPLqS3vHU5ZJ5p5i4-ZJWhH1Oiwe0Pcer70s0n7Fnvhkyn9_WYffnw_vrik7j6_PHy4t2V8MrIWbQOndJ93Rpvna0cSafqFpVHr-tWKdMa6HurWq-JVFf1iOtOe5C9Q-0UqGN2dsid0vh1oTw325A9DYMrby-5kWBrY9DWtqCv_kNvxyXF8t0fCrQGu6fwQPk05pyob6YUti7tGoRmb6c52GmKnWZvp7krOy_vk5d2S93fjQcXBZAHIJdRvKH07_Tjqb8BaUid1Q</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2098066099</pqid></control><display><type>article</type><title>Interaction-induced electric (hyper)polarizability in the dihydrogen–neon pair: basis set and electron correlation effects</title><source>Springer Nature</source><creator>Haskopoulos, Anastasios ; Maroulis, George ; Bancewicz, T.</creator><creatorcontrib>Haskopoulos, Anastasios ; Maroulis, George ; Bancewicz, T.</creatorcontrib><description>We investigated the interaction (hyper)polarizability of neon–dihydrogen pairs by performing high-level ab initio calculations with atom/molecule-specific, purpose-oriented Gaussian basis sets. We obtained interaction-induced electric properties at the SCF, MP2, and CCSD levels of theory. At the CCSD level, for the T-shaped configuration, around the respective potential minimum of 6.437
a
0
, the interaction-induced mean first hyperpolarizability varies for 5 <
R
/
a
0
< 10 as
β
¯
int
R
‐
β
¯
int
R
e
/
e
3
a
0
3
E
h
−
2
=
−
0.91
R
‐
R
e
+
0.50
R
‐
R
e
2
–
0.13
R
‐
R
e
3
+
0.01
R
‐
R
e
4
.
Again, at the CCSD level, but for the L-shaped configuration around the respective potential minimum of 6.572
a
0
, this property varies for 5 <
R
/
a
0
< 10 as
β
¯
int
R
‐
β
¯
int
R
e
/
e
3
a
0
3
E
h
−
2
=
−
1.33
R
‐
R
e
+
0.75
R
‐
R
e
2
−
0.20
R
‐
R
e
3
+
0.02
R
‐
R
e
4
.
Graphical Abstract
Interaction-induced mean dipole polarizability (
a
¯
) for the T-shaped configuration of H
2
–Ne calculated at the SCF, MP2, and CCSD levels of theory</description><identifier>ISSN: 1610-2940</identifier><identifier>EISSN: 0948-5023</identifier><identifier>DOI: 10.1007/s00894-018-3801-x</identifier><identifier>PMID: 30171367</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Characterization and Evaluation of Materials ; Chemistry ; Chemistry and Biology (ICSPPCB-2018) in honor of Professor Pratim K. Chattaraj on his sixtieth birthday ; Chemistry and Materials Science ; Computer Appl. in Life Sciences ; Computer Applications in Chemistry ; Configurations ; Electric properties ; International Conference on Systems and Processes in Physics ; Molecular Medicine ; Neon ; Original Paper ; T shape ; Theoretical and Computational Chemistry</subject><ispartof>Journal of molecular modeling, 2018-09, Vol.24 (9), p.265-14, Article 265</ispartof><rights>Springer-Verlag GmbH Germany, part of Springer Nature 2018</rights><rights>Copyright Springer Science & Business Media 2018</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c372t-ba1a36f8b7c9a95ae2a38b13c1c68b337b70ff93bc6ee3d5f114d6c02fa16a303</citedby><cites>FETCH-LOGICAL-c372t-ba1a36f8b7c9a95ae2a38b13c1c68b337b70ff93bc6ee3d5f114d6c02fa16a303</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,27901,27902</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/30171367$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Haskopoulos, Anastasios</creatorcontrib><creatorcontrib>Maroulis, George</creatorcontrib><creatorcontrib>Bancewicz, T.</creatorcontrib><title>Interaction-induced electric (hyper)polarizability in the dihydrogen–neon pair: basis set and electron correlation effects</title><title>Journal of molecular modeling</title><addtitle>J Mol Model</addtitle><addtitle>J Mol Model</addtitle><description>We investigated the interaction (hyper)polarizability of neon–dihydrogen pairs by performing high-level ab initio calculations with atom/molecule-specific, purpose-oriented Gaussian basis sets. We obtained interaction-induced electric properties at the SCF, MP2, and CCSD levels of theory. At the CCSD level, for the T-shaped configuration, around the respective potential minimum of 6.437
a
0
, the interaction-induced mean first hyperpolarizability varies for 5 <
R
/
a
0
< 10 as
β
¯
int
R
‐
β
¯
int
R
e
/
e
3
a
0
3
E
h
−
2
=
−
0.91
R
‐
R
e
+
0.50
R
‐
R
e
2
–
0.13
R
‐
R
e
3
+
0.01
R
‐
R
e
4
.
Again, at the CCSD level, but for the L-shaped configuration around the respective potential minimum of 6.572
a
0
, this property varies for 5 <
R
/
a
0
< 10 as
β
¯
int
R
‐
β
¯
int
R
e
/
e
3
a
0
3
E
h
−
2
=
−
1.33
R
‐
R
e
+
0.75
R
‐
R
e
2
−
0.20
R
‐
R
e
3
+
0.02
R
‐
R
e
4
.
Graphical Abstract
Interaction-induced mean dipole polarizability (
a
¯
) for the T-shaped configuration of H
2
–Ne calculated at the SCF, MP2, and CCSD levels of theory</description><subject>Characterization and Evaluation of Materials</subject><subject>Chemistry</subject><subject>Chemistry and Biology (ICSPPCB-2018) in honor of Professor Pratim K. Chattaraj on his sixtieth birthday</subject><subject>Chemistry and Materials Science</subject><subject>Computer Appl. in Life Sciences</subject><subject>Computer Applications in Chemistry</subject><subject>Configurations</subject><subject>Electric properties</subject><subject>International Conference on Systems and Processes in Physics</subject><subject>Molecular Medicine</subject><subject>Neon</subject><subject>Original Paper</subject><subject>T shape</subject><subject>Theoretical and Computational Chemistry</subject><issn>1610-2940</issn><issn>0948-5023</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><recordid>eNp1kc9q3DAQh0VpaZYkD9BLEfSSHtTMSGvJ6q2E_gkEeknPRpbHWQWv7Eo2ZEsPfYe-YZ-k2m7SQiGngZlvfjPwMfYC4Q0CmPMMUNu1AKyFqgHF3RO2AruuRQVSPWUr1AhC2jUcsdOcbwEAZaUrKZ-zIwVoUGmzYt8v40zJ-TmMUYTYLZ46TgP5OQXPzza7idLraRxcCt9cG4Yw73iIfN4Q78Jm16XxhuKvHz8jjZFPLqS3vHU5ZJ5p5i4-ZJWhH1Oiwe0Pcer70s0n7Fnvhkyn9_WYffnw_vrik7j6_PHy4t2V8MrIWbQOndJ93Rpvna0cSafqFpVHr-tWKdMa6HurWq-JVFf1iOtOe5C9Q-0UqGN2dsid0vh1oTw325A9DYMrby-5kWBrY9DWtqCv_kNvxyXF8t0fCrQGu6fwQPk05pyob6YUti7tGoRmb6c52GmKnWZvp7krOy_vk5d2S93fjQcXBZAHIJdRvKH07_Tjqb8BaUid1Q</recordid><startdate>20180901</startdate><enddate>20180901</enddate><creator>Haskopoulos, Anastasios</creator><creator>Maroulis, George</creator><creator>Bancewicz, T.</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20180901</creationdate><title>Interaction-induced electric (hyper)polarizability in the dihydrogen–neon pair: basis set and electron correlation effects</title><author>Haskopoulos, Anastasios ; Maroulis, George ; Bancewicz, T.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c372t-ba1a36f8b7c9a95ae2a38b13c1c68b337b70ff93bc6ee3d5f114d6c02fa16a303</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Characterization and Evaluation of Materials</topic><topic>Chemistry</topic><topic>Chemistry and Biology (ICSPPCB-2018) in honor of Professor Pratim K. Chattaraj on his sixtieth birthday</topic><topic>Chemistry and Materials Science</topic><topic>Computer Appl. in Life Sciences</topic><topic>Computer Applications in Chemistry</topic><topic>Configurations</topic><topic>Electric properties</topic><topic>International Conference on Systems and Processes in Physics</topic><topic>Molecular Medicine</topic><topic>Neon</topic><topic>Original Paper</topic><topic>T shape</topic><topic>Theoretical and Computational Chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Haskopoulos, Anastasios</creatorcontrib><creatorcontrib>Maroulis, George</creatorcontrib><creatorcontrib>Bancewicz, T.</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of molecular modeling</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Haskopoulos, Anastasios</au><au>Maroulis, George</au><au>Bancewicz, T.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Interaction-induced electric (hyper)polarizability in the dihydrogen–neon pair: basis set and electron correlation effects</atitle><jtitle>Journal of molecular modeling</jtitle><stitle>J Mol Model</stitle><addtitle>J Mol Model</addtitle><date>2018-09-01</date><risdate>2018</risdate><volume>24</volume><issue>9</issue><spage>265</spage><epage>14</epage><pages>265-14</pages><artnum>265</artnum><issn>1610-2940</issn><eissn>0948-5023</eissn><abstract>We investigated the interaction (hyper)polarizability of neon–dihydrogen pairs by performing high-level ab initio calculations with atom/molecule-specific, purpose-oriented Gaussian basis sets. We obtained interaction-induced electric properties at the SCF, MP2, and CCSD levels of theory. At the CCSD level, for the T-shaped configuration, around the respective potential minimum of 6.437
a
0
, the interaction-induced mean first hyperpolarizability varies for 5 <
R
/
a
0
< 10 as
β
¯
int
R
‐
β
¯
int
R
e
/
e
3
a
0
3
E
h
−
2
=
−
0.91
R
‐
R
e
+
0.50
R
‐
R
e
2
–
0.13
R
‐
R
e
3
+
0.01
R
‐
R
e
4
.
Again, at the CCSD level, but for the L-shaped configuration around the respective potential minimum of 6.572
a
0
, this property varies for 5 <
R
/
a
0
< 10 as
β
¯
int
R
‐
β
¯
int
R
e
/
e
3
a
0
3
E
h
−
2
=
−
1.33
R
‐
R
e
+
0.75
R
‐
R
e
2
−
0.20
R
‐
R
e
3
+
0.02
R
‐
R
e
4
.
Graphical Abstract
Interaction-induced mean dipole polarizability (
a
¯
) for the T-shaped configuration of H
2
–Ne calculated at the SCF, MP2, and CCSD levels of theory</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><pmid>30171367</pmid><doi>10.1007/s00894-018-3801-x</doi><tpages>14</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1610-2940 |
| ispartof | Journal of molecular modeling, 2018-09, Vol.24 (9), p.265-14, Article 265 |
| issn | 1610-2940 0948-5023 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_2098771989 |
| source | Springer Nature |
| subjects | Characterization and Evaluation of Materials Chemistry Chemistry and Biology (ICSPPCB-2018) in honor of Professor Pratim K. Chattaraj on his sixtieth birthday Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Configurations Electric properties International Conference on Systems and Processes in Physics Molecular Medicine Neon Original Paper T shape Theoretical and Computational Chemistry |
| title | Interaction-induced electric (hyper)polarizability in the dihydrogen–neon pair: basis set and electron correlation effects |
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