Iterative estimation of total π-electron energy
2005 ◽
Vol 70
(10)
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pp. 1193-1197
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Keyword(s):
In this work, the lower and upper bounds for total ?-electron energy (E) was studied. A method is presented, by means of which, starting with a lower bound EL and an upper bound EU for E, a sequence of auxiliary quantities E0 E1, E2,? is computed, such that E0 = EL, E0 < E1 < E2 < ?, and E = EU. Therefore, an integer k exists, such that Ek E < Ek+1. If the estimates EL and EU are of the McClelland type, then k is called the McClelland number. For almost all benzenoid hydrocarbons, k = 3.
2013 ◽
Vol 78
(12)
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pp. 1925-1933
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2000 ◽
Vol 55
(5)
◽
pp. 507-512
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2000 ◽
Vol 32
(01)
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pp. 244-255
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Keyword(s):
1992 ◽
Vol 41
(5)
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pp. 667-672
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Keyword(s):
2009 ◽
Vol 74
(2)
◽
pp. 155-158
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2007 ◽
Vol 03
(04)
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pp. 503-511
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Keyword(s):
2008 ◽
Vol 73
(10)
◽
pp. 989-995
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Keyword(s):