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Multireference configuration interaction study on spectroscopic parameters and molecular constants of PO and PO +
Author(s) -
Sun JinFeng,
Wang JieMin,
Shi DeHeng
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23040
Subject(s) - multireference configuration interaction , atomic physics , chemistry , valence (chemistry) , potential energy , quantum number , configuration interaction , physics , excited state , organic chemistry
The highly accurate valence internally contracted multireference configuration interaction (MRCI) approach has been employed to investigate the potential energy curves (PECs) for the X 2 Π, b 4 Σ − , C 2 Σ − states of PO and the X 1 Σ + state of PO + . For these electronic states, the spectroscopic parameters of the isotopes (P 16 O, P 18 O, P 16 O + , and P 18 O + ) have been determined and compared with those of the investigations reported in the literature. The comparison shows that excellent agreement exists between the present results and the available experiments. With the PECs determined here, the first 30 vibrational states for P 16 O(X 2 Π, b 4 Σ − ), P 18 O(X 2 Π, b 4 Σ − ), P 16 O + (X 1 Σ + ), and P 18 O + (X 1 Σ + ) are computed when the rotational quantum number J equals zero ( J = 0). The vibrational level G(υ), inertial rotation constant B υ and centrifugal distortion constant D υ are determined when J = 0. All the results of vibrational states except for P 16 O (X 2 Π) are reported for the first time. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011