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Na 2 Ground and Excited States by the Open‐Shell Coupled‐Cluster Method
Author(s) -
Kaldor Uzi
Publication year - 1991
Publication title -
israel journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 54
eISSN - 1869-5868
pISSN - 0021-2148
DOI - 10.1002/ijch.199100039
Subject(s) - chemistry , excited state , open shell , cluster (spacecraft) , coupled cluster , ground state , shell (structure) , atomic physics , molecule , physics , organic chemistry , materials science , computer science , composite material , programming language
The open‐shell coupled‐cluster method is used to calculate the potential functions of the five lowest states of Na 2 , at internuclear separation of 3.5 bohr ≤ R ≤ 10 bohr, with an 80—function contracted Gaussian basis. The usual complete model space calculation diverges, and a general, incomplete model space is used. Core (2s, 2p) correlation plays an important role. Very good agreement with experimentally known molecular constants is obtained when the 2s, 2p, and 3s electrons are correlated.