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DC Field | Value | Language |
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dc.contributor.author | Chaudhuri, R. K | - |
dc.contributor.author | Freed, K. F | - |
dc.date.accessioned | 2008-09-09T11:06:27Z | - |
dc.date.available | 2008-09-09T11:06:27Z | - |
dc.date.issued | 2005-04 | - |
dc.identifier.citation | Journal of Chemical Physics, Vol. 122, No. 15, pp. 154310 | en |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | http://hdl.handle.net/2248/3507 | - |
dc.description.abstract | Calculations of the ground and excited state potential energy curves of C2 using the third-order effective valence Hamiltonian (H/Sup-3rd(v) ) method are benchmarked against full configuration interaction and other correlated single-reference perturbative and nonperturbative theories. The large nonparallelity errors (NPEs) exhibited even by state-of-art coupled cluster calculations through perturbative triples indicate a serious deficiency of these single-reference theories. The Hv method, on the other hand, produces a much reduced NPE, rendering it a viable approximate many-body method for accurately determining global ground and excited state potential energy curves/surfaces. | en |
dc.language.iso | en | en |
dc.publisher | American Institute of Physics | en |
dc.relation.uri | http://link.aip.org/link/?JCPSA6/122/154310/1 | en |
dc.relation.uri | http://dx.doi.org/10.1063/1.1879812 | en |
dc.subject | Ground States | en |
dc.subject | Excited States | en |
dc.subject | Potential Energy Surfaces | en |
dc.subject | Carbon | en |
dc.subject | Configuration Interactions | en |
dc.subject | Perturbation Theory | en |
dc.subject | Coupled Cluster Calculations | en |
dc.title | Generation of potential energy curves for the X-1Sigma (+) g, B-1 Delta (+) (g), and B' (1) states of C-2 using the effective valence shell Hamiltonian method | en |
dc.type | Article | en |
Appears in Collections: | IIAP Publications |
Files in This Item:
File | Description | Size | Format | |
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Generation of potential energy curves | 89.86 kB | Adobe PDF | View/Open |
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