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An ab initio determination of the potential-energy surfaces and rotation–vibration energy levels of methylene in the lowest triplet and singlet states and the singlet–triplet splitting

✍ Scribed by Comeau, Donald C.; Shavitt, Isaiah; Jensen, Per; Bunker, Philip R.


Book ID
117995006
Publisher
American Institute of Physics
Year
1989
Tongue
English
Weight
869 KB
Volume
90
Category
Article
ISSN
0021-9606

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An ab initio calculation of the rotation
✍ Per Jensen; P.R. bunker; A.D. McLean 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 370 KB

For the % 'B,, g 'A, and 6 ' B, electronic states of the NH,+ molecular ion we have calculated ab initio points on the potential energy surfaces using a complete second-order configuration interaction calculation for the six valence electrons. For the % and fi states the rotation-vibration energies