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Improved results for the excited states of nitric oxide,including the B ∕ C avoided crossing
The potential energy surfaces of ten electronic states of nitric oxide (NO) have been reexamined computationally, with state energies calculated using ab initio multireference methods. Our wave function expansions of 10 × 10 6 configurations improve upon the results of de Vivie and Peyerimhoff [ J....
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| Published in: | The Journal of chemical physics 2006-09, Vol.125 (10), p.104311-104311-7 |
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| Main Authors: | , |
| Format: | Article |
| Language: | English |
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| cited_by | cdi_FETCH-LOGICAL-c404t-96fe1f1b43d28148a10582a2ae71e24109e2997367bbf3621775e0cce3a2bac93 |
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| cites | cdi_FETCH-LOGICAL-c404t-96fe1f1b43d28148a10582a2ae71e24109e2997367bbf3621775e0cce3a2bac93 |
| container_end_page | 104311-7 |
| container_issue | 10 |
| container_start_page | 104311 |
| container_title | The Journal of chemical physics |
| container_volume | 125 |
| creator | Shi, Huancong East, Allan L. L. |
| description | The potential energy surfaces of ten electronic states of nitric oxide (NO) have been reexamined computationally, with state energies calculated using
ab initio
multireference methods. Our wave function expansions of
10
×
10
6
configurations improve upon the results of
de Vivie
and
Peyerimhoff
[
J. Chem. Phys.
89
,
3028
(
1988
)
], who obtained excellent results from expansions of 16000 configurations in 1988. We present results for the adiabatic properties
r
e
,
B
e
,
T
e
, and
ω
e
, demonstrating standard errors of
0.012
Å
,
0.026
cm
−
1
,
620
cm
−
1
, and
41
cm
−
1
, respectively. Vertical excitation energies and oscillator strengths are also presented, as are potential energy surface curves, with special attention to the
B
∕
C
avoided crossing. The technical issue of state-averaging effects is also discussed. |
| doi_str_mv | 10.1063/1.2336214 |
| format | article |
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ab initio
multireference methods. Our wave function expansions of
10
×
10
6
configurations improve upon the results of
de Vivie
and
Peyerimhoff
[
J. Chem. Phys.
89
,
3028
(
1988
)
], who obtained excellent results from expansions of 16000 configurations in 1988. We present results for the adiabatic properties
r
e
,
B
e
,
T
e
, and
ω
e
, demonstrating standard errors of
0.012
Å
,
0.026
cm
−
1
,
620
cm
−
1
, and
41
cm
−
1
, respectively. Vertical excitation energies and oscillator strengths are also presented, as are potential energy surface curves, with special attention to the
B
∕
C
avoided crossing. The technical issue of state-averaging effects is also discussed.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.2336214</identifier><identifier>PMID: 16999530</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>United States: American Institute of Physics</publisher><ispartof>The Journal of chemical physics, 2006-09, Vol.125 (10), p.104311-104311-7</ispartof><rights>2006 American Institute of Physics</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c404t-96fe1f1b43d28148a10582a2ae71e24109e2997367bbf3621775e0cce3a2bac93</citedby><cites>FETCH-LOGICAL-c404t-96fe1f1b43d28148a10582a2ae71e24109e2997367bbf3621775e0cce3a2bac93</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,782,784,795,27924,27925</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/16999530$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Shi, Huancong</creatorcontrib><creatorcontrib>East, Allan L. L.</creatorcontrib><title>Improved results for the excited states of nitric oxide,including the B ∕ C avoided crossing</title><title>The Journal of chemical physics</title><addtitle>J Chem Phys</addtitle><description>The potential energy surfaces of ten electronic states of nitric oxide (NO) have been reexamined computationally, with state energies calculated using
ab initio
multireference methods. Our wave function expansions of
10
×
10
6
configurations improve upon the results of
de Vivie
and
Peyerimhoff
[
J. Chem. Phys.
89
,
3028
(
1988
)
], who obtained excellent results from expansions of 16000 configurations in 1988. We present results for the adiabatic properties
r
e
,
B
e
,
T
e
, and
ω
e
, demonstrating standard errors of
0.012
Å
,
0.026
cm
−
1
,
620
cm
−
1
, and
41
cm
−
1
, respectively. Vertical excitation energies and oscillator strengths are also presented, as are potential energy surface curves, with special attention to the
B
∕
C
avoided crossing. The technical issue of state-averaging effects is also discussed.</description><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2006</creationdate><recordtype>article</recordtype><recordid>eNp1kE1OwzAQRi0EoqWw4ALIKyQkWsZ2msQbJKj4qVSJDWyxHGcCRmlSYqcqN-ACXJCT4LZBrFiNNPP06ZtHyDGDEYNYXLARFyLmLNohfQapHCaxhF3SB-BsKGOIe-TAuTcAYAmP9kmPxVLKsYA-eZ7OF029xJw26NrSO1rUDfWvSHFlrA9757VHR-uCVtY31tB6ZXM8t5Up29xWLxv4mn5_ftEJ1cs6HHNqmtq5cDwke4UuHR51c0Cebm8eJ_fD2cPddHI1G5oIIh86FsgKlkUi5ymLUs1gnHLNNSYMecRAIpcyEXGSZcX60yQZIxiDQvNMGykG5HSbG555b9F5NbfOYFnqCuvWqThNJUhIAni2BTcNGyzUorFz3XwoBmotUzHVyQzsSRfaZnPM_8jOXgAut4ALqrS3dfV_2q9n1XlWwbP4AUHBhNM</recordid><startdate>20060914</startdate><enddate>20060914</enddate><creator>Shi, Huancong</creator><creator>East, Allan L. L.</creator><general>American Institute of Physics</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20060914</creationdate><title>Improved results for the excited states of nitric oxide,including the B ∕ C avoided crossing</title><author>Shi, Huancong ; East, Allan L. L.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c404t-96fe1f1b43d28148a10582a2ae71e24109e2997367bbf3621775e0cce3a2bac93</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2006</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Shi, Huancong</creatorcontrib><creatorcontrib>East, Allan L. L.</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Shi, Huancong</au><au>East, Allan L. L.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Improved results for the excited states of nitric oxide,including the B ∕ C avoided crossing</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2006-09-14</date><risdate>2006</risdate><volume>125</volume><issue>10</issue><spage>104311</spage><epage>104311-7</epage><pages>104311-104311-7</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>The potential energy surfaces of ten electronic states of nitric oxide (NO) have been reexamined computationally, with state energies calculated using
ab initio
multireference methods. Our wave function expansions of
10
×
10
6
configurations improve upon the results of
de Vivie
and
Peyerimhoff
[
J. Chem. Phys.
89
,
3028
(
1988
)
], who obtained excellent results from expansions of 16000 configurations in 1988. We present results for the adiabatic properties
r
e
,
B
e
,
T
e
, and
ω
e
, demonstrating standard errors of
0.012
Å
,
0.026
cm
−
1
,
620
cm
−
1
, and
41
cm
−
1
, respectively. Vertical excitation energies and oscillator strengths are also presented, as are potential energy surface curves, with special attention to the
B
∕
C
avoided crossing. The technical issue of state-averaging effects is also discussed.</abstract><cop>United States</cop><pub>American Institute of Physics</pub><pmid>16999530</pmid><doi>10.1063/1.2336214</doi><tpages>1</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0021-9606 |
| ispartof | The Journal of chemical physics, 2006-09, Vol.125 (10), p.104311-104311-7 |
| issn | 0021-9606 1089-7690 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_68890907 |
| source | American Institute of Physics:Jisc Collections:Transitional Journals Agreement 2021-23 (Reading list); AIP_美国物理联合会现刊（与NSTL共建） |
| title | Improved results for the excited states of nitric oxide,including the B ∕ C avoided crossing |
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