TY - JOUR
T1 - Li2 ground and excited states by the open-shell coupled-cluster method
AU - Kaldor, Uzi
N1 - Funding Information:
* Supported in part by the US-Israel Binational Science Foundation. +I’ For an example of intruder states in the Be atom, see ref. [ 261.
PY - 1990/1/1
Y1 - 1990/1/1
N2 - The open-shell coupled-cluster method is used to calculate the potential functions of the nine lowest states of Li2, at internuclear separation of 4≤R≤11 bohr, with a 74-function contracted-Gaussian basis. The usual complete-model-space calculation diverges, and a general, incomplete model space is used. Excellent agreement is obtained with experimentally known molecular constants: equilibrium internuclear separations are accurate to 0.01 Å, dissociation and excitation energies to 0.02 eV, and vibrational constants to 3 cm-1. Possible difficulties in model space structure are discussed.
AB - The open-shell coupled-cluster method is used to calculate the potential functions of the nine lowest states of Li2, at internuclear separation of 4≤R≤11 bohr, with a 74-function contracted-Gaussian basis. The usual complete-model-space calculation diverges, and a general, incomplete model space is used. Excellent agreement is obtained with experimentally known molecular constants: equilibrium internuclear separations are accurate to 0.01 Å, dissociation and excitation energies to 0.02 eV, and vibrational constants to 3 cm-1. Possible difficulties in model space structure are discussed.
UR - http://www.scopus.com/inward/record.url?scp=0003038135&partnerID=8YFLogxK
U2 - 10.1016/0301-0104(90)89042-O
DO - 10.1016/0301-0104(90)89042-O
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AN - SCOPUS:0003038135
SN - 0301-0104
VL - 140
SP - 1
EP - 6
JO - Chemical Physics
JF - Chemical Physics
IS - 1
ER -