Changing Rules of the Intrapair and Interpair ElectronCorrelation Energy on NHn (n=1-3)

Chem. J. Chinese Universities ›› 2002, Vol. 23 ›› Issue (4): 718.

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Changing Rules of the Intrapair and Interpair ElectronCorrelation Energy on NH_n (n=1-3)

ZHUO Shu-Ping¹, WEI Ji-Chong¹, JU Guan-Zhi^1,2

1. State Key Laboratory of Coordination Chemistry, Institute of Mesoscopic Solid State Chemistry, Department of Chemistry, Nanjing University, Nanjing 210093, China;
2. State Key Laboratory of Crystal Material, Shandong University, Jinan 250100, China

Received:2001-01-18 Online:2002-04-24 Published:2002-04-24

Abstract

Abstract: The intrapair and interpair electron correlation energies of NH, NH₂, NH₃ molecules are calculated at MP2/6-311 ++G(d) level by using MP2-OPT1 method of MELD PROGRAM.The results indi-cate that the intrapair electron correlation energy of 1s² electrons of Natom is transferable in these NH-con-taining molecules.From Nto NH₃ systems, the total correlation energy changes by a value in a range withthe increase of each N-H bond.This shows that the electron pair energy of N-H bonding pair has some-what transferability in these systems.The comparison of NH-containing systems with their isoelectronicatoms shows that the contribution of higher-excitation terms to the total correlation energy are larger thanthose of the corresponding isoelectronic atom systems.

Key words: Intrapair and interpair electron correlation, N-H bonding electron pair, High-excitation con-tribution, Percent age of interpair correlation energy

CLC Number:

O641

TrendMD:

ZHUO Shu-Ping, WEI Ji-Chong, JU Guan-Zhi. Changing Rules of the Intrapair and Interpair ElectronCorrelation Energy on NH_n (n=1-3)[J]. Chem. J. Chinese Universities, 2002, 23(4): 718.

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Changing Rules of the Intrapair and Interpair ElectronCorrelation Energy on NH_n (n=1-3)

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