화학공학소재연구정보센터
Journal of Chemical Physics, Vol.113, No.14, 5736-5749, 2000
Theoretical studies of the (X)over-tilde (2)Pi and (A)over-tilde (2)Sigma(+) states of the He center dot OH and Ne center dot OH complexes
Potential energy surfaces for the (X) over tilde (2)Pi and (A) over tilde (2)Sigma(+) states of the He . OH and Ne . OH complexes have been developed, using the restricted open-shell coupled cluster [RCCSD(T)] method. These potentials have been used to calculate rotation-vibration energies for both electronic states of these complexes and their deuterated analogs. Good agreement with the available experimental vibrational energies and rotational constants is obtained. In spite of being relatively weakly bound, the vibrational eigenstates for both electronic states of these species display significant deviations from the simple zero-order free-rotor/anharmonic oscillator limit, leading to potentially rich spectra.