検索対象:     
報告書番号:
※ 半角英数字
 年 ~ 
 年

${it Ab inito}$ study on the ground and low-lying excited states of cesium iodide (CsI)

ヨウ化セシウム(CsI)の基底及び低励起状態についての非経験的分子軌道法による研究

黒崎 譲; 松岡 雷士; 横山 啓一  ; 横山 淳

Kurosaki, Yuzuru; Matsuoka, Leo; Yokoyama, Keiichi; Yokoyama, Atsushi

基底及び低励起状態のヨウ化セシウム(CsI)分子のポテンシャルエネルギー曲線(PEC)をMRSDCI法により計算した。7つの$$Lambda$$-S状態に対するPECをまず計算し、次にspin-orbit効果を考慮した13の$$Omega$$状態に対するPECを求めた。求めた$$X$$0$$^{+}$$状態PECについての分光学定数は実験と良い一致を示した。平衡核間距離付近での$$X$$0$$^{+}$$とほかの$$Omega$$状態の間の遷移双極子モーメント(TDM)を計算したところ、$$X$$0$$^{+}$$$$A$$0$$^{+}$$状態の間のTDMが最も大きく、$$X$$0$$^{+}$$$$B$$0$$^{+}$$状態の間のTDMはその次に大きいことが予測された。最後に、$$^{133}$$CsIと$$^{135}$$CsI分子の$$X$$0$$^{+}$$状態PECの振動固有状態を数値的に求め、振動レベルのずれに対する同位体効果について調べた。その結果、$$^{133}$$CsIあるいは$$^{135}$$CsIの$$v$$=136状態が隣接する状態から最もエネルギー的に離れていることがわかった。

Potential energy curves (PECs) for the ground and low-lying excited states of the cesium iodide (CsI) molecule have been calculated using the MRSDCI method. PECs for 7 $$Lambda$$-S states were first calculated and then those for 13 $$Omega$$ states including spin-orbit coupling were obtained. Spectroscopic constants for the calculated ground $$X$$ 0$$^{+}$$-state PEC were found to agree well with experiment. Transition dipole moments (TDMs) between $$X$$ 0$$^{+}$$ and the other $$Omega$$ states were also obtained and TDM between $$X$$ 0$$^{+}$$ and $$A$$ 0$$^{+}$$ was predicted to be the largest and that between $$X$$ 0$$^{+}$$ and $$B$$ 0$$^{+}$$ was the second largest around the equilibrium internuclear distance. Finally, vibrational levels of the $$X$$ 0$$^{+}$$ PEC for the two isotopic analogs, $$^{133}$$CsI and $$^{135}$$CsI, were numerically obtained and it was found that the $$v$$ = 136 state of $$^{133}$$CsI or $$^{135}$$CsI is most isolated from any adjacent vibrational level.

Access

:

- Accesses

InCites™

:

パーセンタイル:56.16

分野:Chemistry, Physical

Altmetrics

:

[CLARIVATE ANALYTICS], [WEB OF SCIENCE], [HIGHLY CITED PAPER & CUP LOGO] and [HOT PAPER & FIRE LOGO] are trademarks of Clarivate Analytics, and/or its affiliated company or companies, and used herein by permission and/or license.