Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
Technical Paper
Calculated Molecular Structure of H2 in the Ground State 2Σu+
– Demonstration of Strong Basis Set Dependency –
Amih SAGANNaofumi NAKAYAMAUmpei NAGASHIMAHiroyuki TERAMAEShin-ichi NAGAOKA
Author information
JOURNALS FREE ACCESS

2013 Volume 12 Issue 3 Pages 190-195

Details
Abstract

Strong basis set dependency of calculated molecular structure of H2 in the ground state 2Σu+ is shown using standard basis sets equipped on Gaussian03: 6-311G**, 6-311++G**, aug-cc-pVTZ, cc-pVTZ, D95, D95++. Calculation methods are HF, MP2 and Full CI. The bond lengths of H2 calculated using standard basis sets without diffuse function are almost twice as long as those of H2 because excess electron occupies anti-bonding orbital of H2. The bond lengths of H2 using standard basis sets with a diffuse function are almost the same as those of H2 because excess electron occupies anti-bonding but very diffuse orbital. The relation between the bond length and ζ of diffuse function is also demonstrated. When ζ is large: the expectation value <r> is small, the bond length of H2 is large. When ζ is small: the expectation value <r> is large, the bond length of H2 is close to that of H2.

Information related to the author
© 2013 Society of Computer Chemistry, Japan
Previous article
feedback
Top